Publications

Publications HAL de la structure 454655;2429;241874

2024

Journal articles

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Tony Lelièvre, Mouad Ramil, Julien Reygner. Estimation of statistics of transitions and Hill relation for Langevin dynamics. Annales de l’Institut Henri Poincaré (B) Probabilités et Statistiques, 2024, 60 (3), ⟨10.1214/23-AIHP1370⟩. ⟨hal-03659510v4⟩
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https://enpc.hal.science/hal-03659510/file/main.pdf BibTex
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Idrissa Niakh, Guillaume Drouet, Virginie Ehrlacher, Alexandre Ern. A reduced basis method for frictional contact problems formulated with Nitsche’s method. SMAI Journal of Computational Mathematics, 2024, 10, pp.29-54. ⟨hal-04168418v2⟩
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https://inria.hal.science/hal-04168418/file/Nitsche.pdf BibTex
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Jean Cauvin-Vila, Virginie Ehrlacher, Greta Marino, Jan-Frederik Pietschmann. Stationary solutions and large time asymptotics to a cross-diffusion-Cahn-Hilliard system. Nonlinear Analysis: Theory, Methods and Applications, 2024, 241, pp.113482. ⟨10.1016/j.na.2024.113482⟩. ⟨hal-04152908v2⟩
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https://hal.science/hal-04152908/file/main.pdf BibTex
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Rémi Goudey, Claude Le Bris. Linear elliptic homogenization for a class of highly oscillating non-periodic potentials. SIAM Journal on Mathematical Analysis, 2024, 56 (2), pp.2738-2782. ⟨10.1137/22M1504275⟩. ⟨hal-03684614⟩
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https://arxiv.org/pdf/2205.15600 BibTex
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Urbain Vaes. Sharp Propagation of Chaos for the Ensemble Langevin Sampler. Journal of the London Mathematical Society, 2024, 110 (5), ⟨10.1112/jlms.13008⟩. ⟨hal-04518506v3⟩
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https://hal.science/hal-04518506/file/main.pdf BibTex
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Rafael Bailo, Alethea Barbaro, Susana Gomes, Konstantin Riedl, Tim Roith, et al.. CBX: Python and Julia packages for consensus-based interacting particle methods. Journal of Open Source Software, 2024, 9 (98), pp.6611. ⟨10.21105/joss.06611⟩. ⟨hal-04517041⟩
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https://arxiv.org/pdf/2403.14470 BibTex
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Noé Blassel, Gabriel Stoltz. Fixing the flux: A dual approach to computing transport coefficients. Journal of Statistical Physics, 2024, 191, pp.17. ⟨10.1007/s10955-024-03230-x⟩. ⟨hal-04099515⟩
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https://arxiv.org/pdf/2305.08224 BibTex
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Francois-Baptiste Cartiaux, Frédéric Legoll, Alex Libal, Julien Reygner. Survival probability of structures under fatigue: a data-based approach. Probabilistic Engineering Mechanics, 2024, 77, pp.103657. ⟨10.1016/j.probengmech.2024.103657⟩. ⟨hal-04500166⟩
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https://arxiv.org/pdf/2403.05397 BibTex
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Jad Dabaghi, Virginie Ehrlacher. Structure-preserving reduced order model for parametric cross-diffusion systems. ESAIM: Mathematical Modelling and Numerical Analysis, 2024, ⟨10.1051/m2an/2024026⟩. ⟨hal-03696025v3⟩
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https://inria.hal.science/hal-03696025/file/M2AN_crossdiff.pdf BibTex

Conference papers

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François-Baptiste Cartiaux, Frédéric Legoll, Alex Libal, Julien Reygner, Jorge Semiao. Application of a new method for probabilistic fatigue analysis from strain measurements on bridges. 11th European Workshop on Structural Health Monitoring (EWSHM 2024), Jun 2024, Potsdam, Germany. ⟨10.58286/29568⟩. ⟨hal-04632581⟩
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https://enpc.hal.science/hal-04632581/file/106_manuscript.pdf BibTex

Book sections

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Danny Perez, Tony Lelièvre. Recent advances in Accelerated Molecular Dynamics Methods: Theory and Applications. Comprehensive Computational Chemistry, 3, Elsevier, pp.360-383, 2024, 978-0-12-823256-9. ⟨10.1016/B978-0-12-821978-2.00116-1⟩. ⟨hal-04361720⟩
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Christophe Chipot, Paraskevi Gkeka, Tony Lelièvre, Gabriel Stoltz. Equilibrium and Nonequilibrium Methods for Free-Energy Calculations With Molecular Dynamics. Comprehensive Computational Chemistry, 3, Elsevier; Elsevier, pp.384-400, 2024, 978-0-12-823256-9. ⟨10.1016/B978-0-12-821978-2.00112-4⟩. ⟨hal-04178827⟩
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Preprints, Working Papers, …

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Pierre Monmarché, Renato Spacek, Gabriel Stoltz. Transient subtraction: A control variate method for computing transport coefficients. 2024. ⟨hal-04744794⟩
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https://arxiv.org/pdf/2410.00212 BibTex
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Tony Lelièvre, Régis Santet, Gabriel Stoltz. Improving sampling by modifying the effective diffusion. 2024. ⟨hal-04721179⟩
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https://arxiv.org/pdf/2410.00525 BibTex
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Nicolas Champagnat, Tony Lelièvre, Mouad Ramil, Julien Reygner, Denis Villemonais. Quasi-stationary distribution for kinetic SDEs with low regularity coefficients. 2024. ⟨hal-04720688⟩
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https://arxiv.org/pdf/2410.01042 BibTex
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Abbas Kabalan, Fabien Casenave, Felipe Bordeu, Virginie Ehrlacher, Alexandre Ern. Elasticity-based mesh morphing technique with application to reduced-order modeling. 2024. ⟨hal-04718345⟩
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https://hal.science/hal-04718345/file/2407.02433v2.pdf BibTex
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Shiva Darshan, Andreas Eberle, Gabriel Stoltz. Sticky coupling as a control variate for sensitivity analysis. 2024. ⟨hal-04708794⟩
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https://arxiv.org/pdf/2409.15500 BibTex
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Edoardo Calvello, Pierre Monmarché, Andrew M. Stuart, Urbain Vaes. Accuracy of the Ensemble Kalman Filter in the Near-Linear Setting. 2024. ⟨hal-04703642⟩
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https://hal.science/hal-04703642/file/2409.09800v1.pdf BibTex
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Mi-Song Dupuy, Eloïse Letournel, Antoine Levitt. Linear response and resonances in adiabatic time-dependent density functional theory. 2024. ⟨hal-04659092v2⟩
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https://hal.science/hal-04659092/file/main.pdf BibTex
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Andrea Bordignon, Éric Cancès, Geneviève Dusson, Gaspard Kemlin, Rafael Antonio Lainez Reyes, et al.. Fully guaranteed and computable error bounds on the energy for periodic Kohn-Sham equations with convex density functionals. 2024. ⟨hal-04699502⟩
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https://hal.science/hal-04699502/file/main.pdf BibTex
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Yingxing Cheng, Eric Cancès, Virginie Ehrlacher, Alston Misquitta, Benjamin Stamm. Multi-center decomposition of molecular densities: A numerical perspective. 2024. ⟨hal-04697190⟩
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Mathias Dus, Ehrlacher Virginie. Two-layers neural networks for Schrödinger eigenvalue problems. 2024. ⟨hal-04674606⟩
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https://hal.science/hal-04674606/file/main.pdf BibTex
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Nicolai Jurek Gerber, Franca Hoffmann, Urbain Vaes. Mean-field limits for Consensus-Based Optimization and Sampling. 2024. ⟨hal-04346646v2⟩
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https://hal.science/hal-04346646/file/2312.07373v2.pdf BibTex
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Jean-Paul Travert, Sébastien Boyaval, Cédric Goeury, Vito Bacchi, Fabrice Zaoui. Evaluation of Performance Measures for Qualifying Flood Models with Satellite Observations. 2024. ⟨hal-04666754⟩
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https://arxiv.org/pdf/2408.00571 BibTex
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Clément Cancès, Jean Cauvin-Vila, Claire Chainais-Hillairet, Virginie Ehrlacher. Cross-diffusion systems coupled via a moving interface. 2024. ⟨hal-04654232⟩
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https://hal.science/hal-04654232/file/main.pdf BibTex
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Lucas Journel, Tony Lelièvre, Julien Reygner. Condensation in Fleming–Viot particle systems with fast selection mechanism. 2024. ⟨hal-04634314⟩
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https://arxiv.org/pdf/2407.02054 BibTex
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Na Wang, Sébastien Boyaval, Yuxi Hu. Global solutions and uniform convergence stability for compressible Navier-Stokes equations with oldroyd-type constitutive law. 2024. ⟨hal-04619590⟩
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https://enpc.hal.science/hal-04619590/file/1-d.pdf BibTex
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Virginie Ehrlacher, Luca Nenna. A sparse approximation of the Lieb functional with moment constraints. 2024. ⟨hal-04131066v2⟩
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https://hal.science/hal-04131066/file/Moment_Lieb_Functional_Ehrlacher_Nenna.pdf BibTex
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Jana Tarhini, Sébastien Boyaval, Guillaume Enchéry, Quang Huy Tran. Reduced Basis method for finite volume simulations of parabolic PDEs applied to porous media flows. 2024. ⟨hal-04608663⟩
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https://enpc.hal.science/hal-04608663/file/mainHAL.pdf BibTex
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Christoph Schönle, Marylou Gabrié, Tony Lelièvre, Gabriel Stoltz. Sampling metastable systems using collective variables and Jarzynski-Crooks paths. 2024. ⟨hal-04591706⟩
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https://arxiv.org/pdf/2405.18160 BibTex
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Mi-Song Dupuy, Virginie Ehrlacher, Clément Guillot. A space-time variational formulation for the many-body electronic Schrödinger evolution equation. 2024. ⟨hal-04589758⟩
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https://hal.science/hal-04589758/file/main.pdf BibTex
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Evan Camrud, Alain Oliviero Durmus, Pierre Monmarché, Gabriel Stoltz. Second order quantitative bounds for unadjusted generalized Hamiltonian Monte Carlo. 2024. ⟨hal-04574037⟩
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https://arxiv.org/pdf/2306.09513 BibTex
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Tony Lelièvre, Grigorios A. Pavliotis, Geneviève Robin, Régis Santet, Gabriel Stoltz. Optimizing the diffusion coefficient of overdamped Langevin dynamics. 2024. ⟨hal-04568317⟩
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https://arxiv.org/pdf/2404.12087 BibTex
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Tony Lelièvre, Mohamad Rachid, Gabriel Stoltz. A spectral approach to the narrow escape problem in the disk. 2024. ⟨hal-04539840⟩
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https://arxiv.org/pdf/2401.06903 BibTex
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José Antonio Carrillo, Franca Hoffmann, Andrew M. Stuart, Urbain Vaes. Statistical Accuracy of Approximate Filtering Methods. 2024. ⟨hal-04439444⟩
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https://arxiv.org/pdf/2402.01593 BibTex
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Rutger A. Biezemans, Claude Le Bris, Frédéric Legoll, Alexei Lozinski. MsFEM for advection-dominated problems in heterogeneous media: Stabilization via nonconforming variants. 2024. ⟨hal-04620050⟩
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https://arxiv.org/pdf/2406.13437 BibTex

2023

Journal articles

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Inass Sekkat, Gabriel Stoltz. Quantifying the mini-batching error in Bayesian inference for Adaptive Langevin dynamics. Journal of Machine Learning Research, 2023, 24 (329), pp.1-58. ⟨hal-03386488⟩
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https://arxiv.org/pdf/2105.10347 BibTex
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Eric Cancès, Gaspard Kemlin, Antoine Levitt. A priori error analysis of linear and nonlinear periodic Schrödinger equations with analytic potentials. Journal of Scientific Computing, 2023, 98 (1), pp.25. ⟨10.1007/s10915-023-02421-0⟩. ⟨hal-03692851v3⟩
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https://inria.hal.science/hal-03692851/file/main.pdf BibTex
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Renato Spacek, Gabriel Stoltz. Extending the regime of linear response with synthetic forcings. Multiscale Modeling and Simulation: A SIAM Interdisciplinary Journal, 2023, 21 (4), pp.1602-1643. ⟨10.1137/23M1557611⟩. ⟨hal-04019027⟩
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https://arxiv.org/pdf/2303.03551 BibTex
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Aikaterini Karoni, Benedict Leimkuhler, Gabriel Stoltz. Friction-adaptive descent: a family of dynamics-based optimization methods. Journal of Computational Dynamics, 2023, 10 (4), pp.450-484. ⟨10.3934/jcd.2023007⟩. ⟨hal-04185134⟩
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https://arxiv.org/pdf/2306.06738 BibTex
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Tony Lelièvre, Geneviève Robin, Inass Sekkat, Gabriel Stoltz, Gabriel Victorino Cardoso. Generative methods for sampling transition paths in molecular dynamics. ESAIM: Proceedings, 2023, 73, pp.238-256. ⟨10.1051/proc/202373238⟩. ⟨hal-03661671⟩
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https://hal.science/hal-03661671/file/proc2307312.pdf BibTex
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Eric Cancès, Geneviève Dusson, Gaspard Kemlin, Laurent Vidal. On basis set optimisation in quantum chemistry. ESAIM: Proceedings and Surveys, 2023, 73, pp.107-129. ⟨10.1051/proc/202373107⟩. ⟨hal-03736412v2⟩
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https://inria.hal.science/hal-03736412/file/proceedings_CEMRACS_OGABI_2021.pdf BibTex
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Yves Achdou, Claude Le Bris. Homogenization of some periodic Hamilton-Jacobi equations with defects. Communications in Partial Differential Equations, 2023, 48 (6), ⟨10.1080/03605302.2023.2238953⟩. ⟨hal-03870614⟩
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https://cnrs.hal.science/hal-03870614/file/YA_CLB_v3.pdf BibTex
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Claude Le Bris. Defects in homogenization theory. Séminaire Laurent Schwartz – EDP et applications, 2023, pp.1-17. ⟨10.5802/slsedp.157⟩. ⟨hal-04368333⟩
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Zineb Belkacemi, Marc Bianciotto, Hervé Minoux, Tony Lelièvre, Gabriel Stoltz, et al.. Autoencoders for dimensionality reduction in molecular dynamics: collective variable dimension, biasing and transition states. The Journal of Chemical Physics, 2023, 159, pp.024122. ⟨10.1063/5.0151053⟩. ⟨hal-04118079⟩
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https://arxiv.org/pdf/2306.02935 BibTex
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Thomas Pigeon, Gabriel Stoltz, Manuel Corral-Valero, Ani Anciaux-Sedrakian, Maxime Moreaud, et al.. Computing Surface Reaction Rates by Adaptive Multilevel Splitting Combined with Machine Learning and Ab Initio Molecular Dynamics. Journal of Chemical Theory and Computation, 2023, 19 (12), pp.3538-3550. ⟨10.1021/acs.jctc.3c00280⟩. ⟨hal-04190303⟩
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https://ifp.hal.science/hal-04190303/file/Computing%20Surface%20Reaction%20Rates%20by%20Adaptive%20Multilevel%20Splitting%20Combined%20with%20Machine%20Learning%20and%20Ab%20Initio%20Molecular%20Dynamics.pdf BibTex
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Clément Cancès, Virginie Ehrlacher, Laurent Monasse. Finite Volumes for the Stefan-Maxwell Cross-Diffusion System. IMA Journal of Numerical Analysis, In press, ⟨10.1093/imanum/drad032⟩. ⟨hal-02902672v2⟩
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https://hal.science/hal-02902672/file/CEM_StefanMaxwell_revised.pdf BibTex
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Grigorios A. Pavliotis, Gabriel Stoltz, Urbain Vaes. Mobility estimation for Langevin dynamics using control variates. Multiscale Modeling and Simulation: A SIAM Interdisciplinary Journal, 2023, 21 (2), pp.680-715. ⟨10.1137/22M1504378⟩. ⟨hal-03701412⟩
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https://arxiv.org/pdf/2206.09781 BibTex
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Éric Cancès, Louis Garrigue, David Gontier. Simple derivation of moiré-scale continuous models for twisted bilayer graphene. Physical Review B, 2023, 107 (15), pp.155403. ⟨10.1103/PhysRevB.107.155403⟩. ⟨hal-03859731⟩
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https://arxiv.org/pdf/2206.05685 BibTex
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Thê Hoang Ngoc Minh, Gabriel Stoltz, Benjamin Rotenberg. Frequency and field-dependent response of confined electrolytes from Brownian dynamics simulations. The Journal of Chemical Physics, 2023, 158 (10), pp.104103. ⟨10.1063/5.0139258⟩. ⟨hal-04019763⟩
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https://hal.science/hal-04019763/file/JCP22-AR-04237.pdf BibTex
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Tony Lelièvre, Gabriel Stoltz, Wei Zhang. Multiple projection MCMC algorithms on submanifolds. IMA Journal of Numerical Analysis, 2023, 43 (2), pp.737-788. ⟨10.1093/imanum/drac006⟩. ⟨hal-02515267⟩
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https://arxiv.org/pdf/2003.09402 BibTex
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Jean Cauvin-Vila, Virginie Ehrlacher, Amaury Hayat. Boundary stabilization of one-dimensional cross-diffusion systems in a moving domain: linearized system. Journal of Differential Equations, 2023, 350, pp.251-307. ⟨10.1016/j.jde.2022.12.021⟩. ⟨hal-03706841v2⟩
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https://hal.science/hal-03706841/file/Boundary_stabilization_of_a_1D_cross_diffusion_system__linear.pdf BibTex
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Eric Cancès, Michael F. Herbst, Gaspard Kemlin, Antoine Levitt, Benjamin Stamm. Numerical stability and efficiency of response property calculations in density functional theory. Letters in Mathematical Physics, 2023, 113 (1), ⟨10.1007/s11005-023-01645-3⟩. ⟨hal-03797450v2⟩
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https://inria.hal.science/hal-03797450/file/main_paper.pdf BibTex
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Manon Baudel, Arnaud Guyader, Tony Lelièvre. On the Hill relation and the mean reaction time for metastable processes. Stochastic Processes and their Applications, 2023, 155, pp.393-436. ⟨10.1016/j.spa.2022.10.014⟩. ⟨hal-02921281⟩
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https://arxiv.org/pdf/2008.09790 BibTex
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Rutger A. Biezemans, Claude Le Bris, Frédéric Legoll, Alexei Lozinski. Non-intrusive implementation of a wide variety of Multiscale Finite Element Methods. Comptes Rendus. Mécanique, 2023, 351 (S1), pp.135-180. ⟨10.5802/crmeca.178⟩. ⟨hal-03884721⟩
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https://arxiv.org/pdf/2211.17024 BibTex
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Rutger Biezemans, Claude Le Bris, Frédéric Legoll, Alexei Lozinski. Non-intrusive implementation of Multiscale Finite Element Methods: an illustrative example. Journal of Computational Physics, 2023, 477, pp.111914. ⟨10.1016/j.jcp.2023.111914⟩. ⟨hal-03643103⟩
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https://arxiv.org/pdf/2204.06852 BibTex
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Sébastien Boyaval. A class of symmetric-hyperbolic PDEs modelling fluid and solid continua. ESAIM: Proceedings and Surveys, In press. ⟨hal-04223434⟩
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https://enpc.hal.science/hal-04223434/file/constitutive.pdf BibTex
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Sébastien Brisard, Michael Bertin, Frederic Legoll. A variance reduction strategy for numerical random homogenization based on the equivalent inclusion method. Computer Methods in Applied Mechanics and Engineering, 2023, 417, pp.116389. ⟨10.1016/j.cma.2023.116389⟩. ⟨hal-04058543⟩
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https://arxiv.org/pdf/2304.00011 BibTex
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Federica Pes, Étienne Polack, Patrizia Mazzeo, Geneviève Dusson, Benjamin Stamm, et al.. A Quasi Time-Reversible scheme based on density matrix extrapolation on the Grassmann manifold for Born-Oppenheimer Molecular Dynamics. Journal of Physical Chemistry Letters, 2023, 14 (43), pp.9720-9726. ⟨10.1021/acs.jpclett.3c02098⟩. ⟨hal-04161077⟩
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https://hal.science/hal-04161077/file/main.pdf BibTex
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Idrissa Niakh, Guillaume Drouet, Virginie Ehrlacher, Alexandre Ern. Stable model reduction for linear variational inequalities with parameter-dependent constraints. ESAIM: Mathematical Modelling and Numerical Analysis, 2023, 57 (1), pp.167–189. ⟨10.1051/m2an/2022077⟩. ⟨hal-03611982v3⟩
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https://hal.science/hal-03611982/file/test.pdf BibTex
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Francois-Baptiste Cartiaux, Alain Ehrlacher, Frédéric Legoll, Alex Libal, Julien Reygner. Probabilistic formulation of Miner’s rule and application to structural fatigue. Probabilistic Engineering Mechanics, 2023, 74, pp.103500. ⟨10.1016/j.probengmech.2023.103500⟩. ⟨hal-04050871⟩
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https://arxiv.org/pdf/2303.14504 BibTex
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Olga Gorynina, Frédéric Legoll, Tony Lelièvre, Danny Perez. Combining machine-learned and empirical force fields with the parareal algorithm: application to the diffusion of atomistic defects. Comptes Rendus. Mécanique, 2023, 351 (S1), pp.479-503. ⟨10.5802/crmeca.220⟩. ⟨hal-03909092⟩
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https://arxiv.org/pdf/2212.10508 BibTex
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Ludovic Chamoin, Frederic Legoll. An introductory review on a posteriori error estimation in Finite Element computations. SIAM Review, 2023, 65 (4), pp.963-1028. ⟨10.1137/21M1464841⟩. ⟨hal-03368356⟩
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https://arxiv.org/pdf/2110.02160 BibTex

Conference papers

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Clément Cancès, Jean Cauvin-Vila, Claire Chainais-Hillairet, Virginie Ehrlacher. Structure Preserving Finite Volume Approximation of Cross-Diffusion Systems Coupled by a Free Interface. Finite Volumes for Complex Applications X, Oct 2023, Strasbourg, France. pp.205-213, ⟨10.1007/978-3-031-40864-9_15⟩. ⟨hal-04050166v4⟩
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https://hal.science/hal-04050166/file/ccce-revised.pdf BibTex
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Damiano Lombardi, Virginie Ehrlacher, Maria Fuente-Ruiz. SoTT: a greedy construction of a sum of Tensor Trains. ICOSAHOM 2023 – International Conference on Spectral and High Order Methods, Yonsei University, Seoul, Aug 2023, Seoul, South Korea. ⟨hal-04392369⟩
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Yonah Conjungo Taumhas, François Madiot, Geneviève Dusson, Virginie Ehrlacher, Tony Lelièvre. An Application of Reduced Basis Methods to Core Computation in APOLLO3®. M&C 2023 – International Conference on Mathematics and Computational Methods Applied to Nuclear Science and Engineering, Aug 2023, Niagara Falls, Ontario, Canada. ⟨cea-04741825⟩
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Lev-Arcady Sellem, Rémi Robin, Philippe Campagne-Ibarcq, Pierre Rouchon. Stability and decoherence rates of a GKP qubit protected by dissipation. IFAC 2023 – 22nd World Congress of the International Federation of Automatic Control, Jul 2023, Yokohama, Japan. ⟨10.48550/arXiv.2304.03806⟩. ⟨hal-04071008⟩
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https://arxiv.org/pdf/2304.03806 BibTex

Book sections

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Eric Cancès, Antoine Levitt, Yvon Maday, Chao Yang. Numerical Methods for Kohn–Sham Models: Discretization, Algorithms, and Error Analysis. Eric Cancès; Gero Friesecke. Density Functional Theory, Springer International Publishing, pp.333-400, 2023, ⟨10.1007/978-3-031-22340-2_7⟩. ⟨hal-04412352⟩
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José Antonio Carrillo, Claudia Totzeck, Urbain Vaes. Consensus-based Optimization and Ensemble Kalman Inversion for Global Optimization Problems with Constraints. Modeling and Simulation for Collective Dynamics, 40, WORLD SCIENTIFIC, pp.195-230, 2023, Lecture Notes Series, Institute for Mathematical Sciences, National University of Singapore, ⟨10.1142/9789811266140_0004⟩. ⟨hal-03425989⟩
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https://arxiv.org/pdf/2111.02970 BibTex

Books

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Xavier Blanc, Claude Le Bris. Homogenization Theory for Multiscale Problems. Springer Nature Switzerland, 21, 2023, MS&A, ⟨10.1007/978-3-031-21833-0⟩. ⟨hal-04368342⟩
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Eric Cancès, Gero Friesecke (Dir.). Density Functional Theory. Springer International Publishing, 2023, ⟨10.1007/978-3-031-22340-2⟩. ⟨hal-04371921⟩
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Theses

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Jean Cauvin – Vila. Cross-diffusion systems in moving-boundary domains. General Mathematics [math.GM]. École des Ponts ParisTech, 2023. English. ⟨NNT : 2023ENPC0050⟩. ⟨tel-04526445⟩
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Rutger Biezemans. Multiscale methods : non-intrusive implementation, advection-dominated problems and related topics. Analysis of PDEs [math.AP]. École des Ponts ParisTech, 2023. English. ⟨NNT : 2023ENPC0029⟩. ⟨tel-04481733⟩
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https://pastel.hal.science/tel-04481733/file/TH2023ENPC0029.pdf BibTex

Preprints, Working Papers, …

ref_biblio
Giovanni Brigati, Gabriel Stoltz. How to construct decay rates for kinetic Fokker–Planck equations?. 2023. ⟨hal-04334470⟩
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https://arxiv.org/pdf/2302.14506 BibTex
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Eric Cancès, Long Meng. Semiclassical analysis of two-scale electronic Hamiltonians for twisted bilayer graphene. 2023. ⟨hal-04371908⟩
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https://arxiv.org/pdf/2311.14011 BibTex
ref_biblio
Yonah Conjungo Taumhas, Geneviève Dusson, Virginie Ehrlacher, Tony Lelièvre, François Madiot. An Application of Reduced Basis Methods to Core Computation in APOLLO3 ®. 2023. ⟨cea-04300495⟩
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https://cea.hal.science/cea-04300495/file/hal_preprint.pdf BibTex
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Tony Lelièvre, Thomas Pigeon, Gabriel Stoltz, Wei Zhang. Analyzing multimodal probability measures with autoencoders. 2023. ⟨hal-04230596⟩
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https://arxiv.org/pdf/2310.03492 BibTex
ref_biblio
Eric Cancès, Fabian M. Faulstich, Alfred Kirsch, Eloïse Letournel, Antoine Levitt. Some mathematical insights on Density Matrix Embedding Theory. 2023. ⟨hal-04371915⟩
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https://arxiv.org/pdf/2305.16472 BibTex
ref_biblio
Maxime Dalery, Geneviève Dusson, Virginie Ehrlacher, Alexei Lozinski. Nonlinear reduced basis using mixture Wasserstein barycenters: application to an eigenvalue problem inspired from quantum chemistry. 2023. ⟨hal-04131764v2⟩
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https://hal.science/hal-04131764/file/main.pdf BibTex
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Martin Chak, Tony Lelièvre, Gabriel Stoltz, Urbain Vaes. Optimal importance sampling for overdamped Langevin dynamics. 2023. ⟨hal-04169540⟩
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https://hal.science/hal-04169540/file/main.pdf BibTex
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Mathias Dus, Virginie Ehrlacher. Numerical solution of Poisson partial differential equation in high dimension using two-layer neural networks. 2023. ⟨hal-04089961v2⟩
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https://hal.science/hal-04089961/file/main.pdf BibTex
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Virginie Ehrlacher, Frederic Legoll, Benjamin Stamm, Shuyang Xiang. Embedded corrector problems for homogenization in linear elasticity. 2023. ⟨hal-04157434⟩
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https://arxiv.org/pdf/2307.03537 BibTex
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Lev-Arcady Sellem, Alain Sarlette, Zaki Leghtas, Mazyar Mirrahimi, Pierre Rouchon, et al.. A GKP qubit protected by dissipation in a high-impedance superconducting circuit driven by a microwave frequency comb. 2023. ⟨hal-04070996⟩
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https://arxiv.org/pdf/2304.01425 BibTex
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Tony Lelièvre, Régis Santet, Gabriel Stoltz. Unbiasing Hamiltonian Monte Carlo algorithms for a general Hamiltonian function. 2023. ⟨hal-04050146⟩
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https://arxiv.org/pdf/2303.15918 BibTex
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Geneviève Dusson, Virginie Ehrlacher, Nathalie Nouaime. A Wasserstein-type metric for generic mixture models, including location-scatter and group invariant measures. 2023. ⟨hal-03946436⟩
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2022

Journal articles

ref_biblio
Mi-Song Dupuy, Antoine Levitt. Finite-size effects in response functions of molecular systems. SMAI Journal of Computational Mathematics, 2022, 8, pp.273-294. ⟨10.5802/smai-jcm.87⟩. ⟨hal-03145143v2⟩
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Alois Castellano, Francois Bottin, Johann Bouchet, Antoine Levitt, Gabriel Stoltz. Ab initio Canonical Sampling based on Variational Inference. Physical Review B, 2022, 106 (16), pp.L161110. ⟨10.1103/PhysRevB.106.L161110⟩. ⟨hal-03826195⟩
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https://arxiv.org/pdf/2210.11531 BibTex
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Eric Cancès, Geneviève Dusson, Gaspard Kemlin, Antoine Levitt. Practical error bounds for properties in plane-wave electronic structure calculations. SIAM Journal on Scientific Computing, 2022, 44 (5), ⟨10.1137/21M1456224⟩. ⟨hal-03408321v2⟩
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https://inria.hal.science/hal-03408321/file/main.pdf BibTex
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Virginie Ehrlacher, Tony Lelièvre, Pierre Monmarché. Adaptive force biasing algorithms: new convergence results and tensor approximations of the bias. The Annals of Applied Probability, 2022, 32 (5), ⟨10.1214/21-AAP1775⟩. ⟨hal-02314426v3⟩
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https://hal.science/hal-02314426/file/TABF_v19-11-21.pdf BibTex
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Mouad Ramil, Tony Lelièvre, Julien Reygner. Mathematical foundations for the Parallel Replica algorithm applied to the underdamped Langevin dynamics. MRS Communications, 2022, ⟨10.1557/s43579-022-00207-3⟩. ⟨hal-03747075⟩
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https://enpc.hal.science/hal-03747075/file/Research_Letter_MRS_pdf.pdf BibTex
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Sébastien Boyaval, Sofiane Martel, Julien Reygner. Finite-Volume approximation of the invariant measure of a viscous stochastic scalar conservation law. IMA Journal of Numerical Analysis, 2022, 42 (3), pp.2710-2770. ⟨10.1093/imanum/drab049⟩. ⟨hal-02291253v3⟩
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https://hal.science/hal-02291253/file/SB-SM-JR.pdf BibTex
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Rémi Goudey. Elliptic homogenization with almost translation-invariant coefficients. Asymptotic Analysis, 2022, Pre-press, pp.1-42. ⟨10.3233/ASY-221789⟩. ⟨hal-03577373⟩
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https://arxiv.org/pdf/2202.07492 BibTex
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Michael F. Herbst, Antoine Levitt. A robust and efficient line search for self-consistent field iterations. Journal of Computational Physics, 2022, 459, ⟨10.1016/j.jcp.2022.111127⟩. ⟨hal-03359244⟩
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https://arxiv.org/pdf/2109.14018 BibTex
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Etienne Bernard, Max Fathi, Antoine Levitt, Gabriel Stoltz. Hypocoercivity with Schur complements. Annales Henri Lebesgue, 2022, 5, pp.523-557. ⟨10.5802/ahl.129⟩. ⟨hal-03033217⟩
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https://arxiv.org/pdf/2003.00726 BibTex
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Robert Benda, Eric Cancès, Virginie Ehrlacher, Benjamin Stamm. Multi-center decomposition of molecular densities: a mathematical perspective. The Journal of Chemical Physics, 2022, 156, pp.164107. ⟨10.1063/5.0076630⟩. ⟨hal-03338862⟩
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https://hal.science/hal-03338862/file/ISA_PAPER.pdf BibTex
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Virginie Ehrlacher, Maria Fuente-Ruiz, Damiano Lombardi. SoTT: greedy approximation of a tensor as a sum of Tensor Trains. SIAM Journal on Scientific Computing, 2022, 44 (2), ⟨10.1137/20M1381472⟩. ⟨hal-03018646v3⟩
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https://inria.hal.science/hal-03018646/file/CPTT_siamFormat.pdf BibTex
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Tony Lelièvre, Mouad Ramil, Julien Reygner. Quasi-stationary distribution for the Langevin process in cylindrical domains, part I: existence, uniqueness and long-time convergence. Stochastic Processes and their Applications, 2022, 144, pp.173-201. ⟨10.1016/j.spa.2021.11.005⟩. ⟨hal-03123442v3⟩
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https://hal.science/hal-03123442/file/2101.11999.pdf BibTex
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Grigorios A. Pavliotis, Andrew M. Stuart, Urbain Vaes. Derivative-free Bayesian Inversion Using Multiscale Dynamics. SIAM Journal on Applied Dynamical Systems, 2022, 21 (1), pp.284-326. ⟨10.1137/21M1397416⟩. ⟨hal-03211852⟩
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https://arxiv.org/pdf/2102.00540 BibTex
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Jose Antonio Carrillo, Franca Hoffmann, Andrew M Stuart, Urbain Vaes. Consensus Based Sampling. Studies in Applied Mathematics, 2022, 148 (3), pp.1069-1140. ⟨10.1111/sapm.12470⟩. ⟨hal-03425993⟩
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https://arxiv.org/pdf/2106.02519 BibTex
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Mouad Ramil. Quasi-stationary distribution for the Langevin process in cylindrical domains, part II: overdamped limit. Electronic Journal of Probability, 2022, ⟨10.1214/22-EJP789⟩. ⟨hal-03161373⟩
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https://arxiv.org/pdf/2103.00338 BibTex
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Zineb Belkacemi, Paraskevi Gkeka, Tony Lelièvre, Gabriel Stoltz. Chasing Collective Variables using Autoencoders and biased trajectories. Journal of Chemical Theory and Computation, 2022, 18 (1), pp.59-78. ⟨10.1021/acs.jctc.1c00415⟩. ⟨hal-03207673⟩
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https://arxiv.org/pdf/2104.11061 BibTex
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Evan Camrud, David P. Herzog, Gabriel Stoltz, Maria Gordina. Weighted $L^2$-contractivity of Langevin dynamics with singular potentials. Nonlinearity, 2022, 35 (2), pp.998-1035. ⟨10.1088/1361-6544/ac4152⟩. ⟨hal-03205253⟩
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https://arxiv.org/pdf/2104.10574 BibTex
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Alexandre Ern, Florent Hédin, Géraldine Pichot, Nicolas Pignet. Hybrid high-order methods for flow simulations in extremely large discrete fracture networks. SMAI Journal of Computational Mathematics, 2022, 8, pp.375-398. ⟨10.5802/smai-jcm.92⟩. ⟨hal-03480570v2⟩
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https://inria.hal.science/hal-03480570/file/main-article.pdf BibTex
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Frédéric Legoll, Tony Lelièvre, Upanshu Sharma. An adaptive parareal algorithm: application to the simulation of molecular dynamics trajectories. SIAM Journal on Scientific Computing, 2022, 44 (1), pp.B146-B176. ⟨10.1137/21M1412979⟩. ⟨hal-03189428v2⟩
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https://hal.science/hal-03189428/file/legoll_lelievre_sharma_parareal_oct21.pdf BibTex
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Tony Lelièvre, Mouad Ramil, Julien Reygner. A probabilistic study of the kinetic Fokker-Planck equation in cylindrical domains. Journal of Evolution Equations, 2022, 22 (38), ⟨10.1007/s00028-022-00796-5⟩. ⟨hal-02974421⟩
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https://arxiv.org/pdf/2010.10157 BibTex
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Frederic Legoll, Pierre-Loik Rothé, Claude Le Bris, Ulrich Hetmaniuk. An MsFEM approach enriched using Legendre polynomials. Multiscale Modeling and Simulation: A SIAM Interdisciplinary Journal, 2022, 20 (2), pp.798-834. ⟨10.1137/21M1444151⟩. ⟨hal-03333670⟩
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https://arxiv.org/pdf/2109.00990 BibTex
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Tony Lelièvre, Dorian Le Peutrec, Boris Nectoux. The exit from a metastable state: concentration of the exit point distribution on the low energy saddle points, part 2. Stochastics and Partial Differential Equations: Analysis and Computations, 2022, 10 (1), pp.317-357. ⟨10.1007/s40072-021-00202-0⟩. ⟨hal-03058529⟩
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https://hal.science/hal-03058529/file/Px_concentration.pdf BibTex
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Olga Gorynina, Claude Le Bris, Frederic Legoll. Mathematical analysis of a coupling method for the practical computation of homogenized coefficients. ESAIM: Control, Optimisation and Calculus of Variations, 2022, 28, pp.44. ⟨10.1051/cocv/2022035⟩. ⟨hal-03256156⟩
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https://arxiv.org/pdf/2106.05202 BibTex
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Karno Schwinn, Felipe Zapata, Antoine Levitt, Eric Cancès, Eleonora Luppi, et al.. Photoionization and core resonances from range-separated density-functional theory: General formalism and example of the beryllium atom. The Journal of Chemical Physics, 2022, 156 (22), pp.224106. ⟨10.1063/5.0091073⟩. ⟨hal-03605574v2⟩
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https://hal.sorbonne-universite.fr/hal-03605574/file/paper.pdf BibTex
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Rémi Goudey. A periodic homogenization problem with defects rare at infinity. Networks and Heterogeneous Media, 2022, 17 (4), pp.547-592. ⟨10.3934/nhm.2022014⟩. ⟨hal-03343281⟩
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https://arxiv.org/pdf/2109.05506 BibTex
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Jérôme Hénin, Tony Lelièvre, Michael Shirts, Omar Valsson, Lucie Delemotte. Enhanced sampling methods for molecular dynamics simulations. Living Journal of Computational Molecular Science, 2022, 4 (1), ⟨10.33011/livecoms.4.1.1583⟩. ⟨hal-03595710⟩
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https://arxiv.org/pdf/2202.04164 BibTex

Conference papers

ref_biblio
Idrissa Niakh, Alexandre Ern, Virginie Ehrlacher, Guillaume Drouet. Réduction de modèles pour les inéquations variationnelles. 15e colloque national en calcul des structures, Université Polytechnique Hauts-de-France [UPHF], May 2022, Hyères-les-Palmiers, France. ⟨hal-03717692⟩
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https://hal.science/hal-03717692/file/CSCMA2022.pdf BibTex

Books

ref_biblio
Xavier Blanc, Claude Le Bris. Homogénéisation en milieu périodique… ou non. Springer International Publishing, 88, 2022, Mathématiques et Applications, ⟨10.1007/978-3-031-12801-1⟩. ⟨hal-04368339⟩
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BibTex

Reports

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Rutger A. Biezemans, Arsene Brice Zotsa Ngoufack, Chiara Cordier, Ayoub Belhachmi. Some solutions for non-homogeneous smoothing. [Research Report] IRMAR, University of Rennes 1. 2022. ⟨hal-03672087v2⟩
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https://hal.science/hal-03672087/file/report_SEME_Rennes_smoothing.pdf BibTex

Preprints, Working Papers, …

ref_biblio
Jose Antonio Carrillo, Franca Hoffmann, Andrew M. Stuart, Urbain Vaes. The Ensemble Kalman Filter in the Near-Gaussian Setting. 2022. ⟨hal-03913934⟩
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https://arxiv.org/pdf/2212.13239 BibTex
ref_biblio
Tony Lelièvre, Panos Parpas. Using Witten Laplacians to locate index-1 saddle points. 2022. ⟨hal-03909090⟩
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https://arxiv.org/pdf/2212.10135 BibTex
ref_biblio
Sébastien Boyaval. About the structural stability of Maxwell fluids: convergence toward elastodynamics. 2022. ⟨hal-03899611⟩
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https://enpc.hal.science/hal-03899611/file/boyaval2022hyp.pdf BibTex
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Sébastien Boyaval. A viscoelastic flow model of maxwell-type with a symmetric-hyperbolic formulation. 2022. ⟨hal-03880001⟩
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https://hal.science/hal-03880001/file/cras.pdf BibTex
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Gabriel Stoltz. Error estimates and variance reduction for nonequilibrium stochastic dynamics. 2022. ⟨hal-03864796⟩
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https://arxiv.org/pdf/2211.10717 BibTex
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Masaaki Tokieda, Cyril Elouard, Alain Sarlette, Pierre Rouchon. Complete Positivity Violation in Higher-order Quantum Adiabatic Elimination. 2022. ⟨hal-03868312⟩
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https://hal.science/hal-03868312/file/2211.11008.pdf BibTex
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Julien Toulouse, Karno Schwinn, Felipe Zapata, Antoine Levitt, Éric Cancès, et al.. Photoionization and core resonances from range-separated time-dependent density-functional theory for open-shell states: Example of the lithium atom. 2022. ⟨hal-03849878⟩
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https://hal.sorbonne-universite.fr/hal-03849878/file/paper_lithium.pdf BibTex
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Jad Dabaghi, Virginie Ehrlacher, Christoph Strössner. Tensor approximation of the self-diffusion matrix of tagged particle processes. 2022. ⟨hal-03635205v2⟩
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https://inria.hal.science/hal-03635205/file/paper_revised_jcp.pdf BibTex
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Eric Cancès, Muhammad Hassan, Laurent Vidal. Modified-Operator Method for the Calculation of Band Diagrams of Crystalline Materials. 2022. ⟨hal-03794000⟩
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https://hal.science/hal-03794000/file/Manuscript_one_file_modified.pdf BibTex
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Ivan Duchemin, Luigi Genovese, Eloïse Letournel, Antoine Levitt, Simon Ruget. Efficient extraction of resonant states in systems with defects. 2022. ⟨hal-03611185v2⟩
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https://hal.science/hal-03611185/file/main%20%282%29.pdf BibTex
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Tony Lelièvre, Dorian Le Peutrec, Boris Nectoux. Eyring-Kramers exit rates for the overdamped Langevin dynamics: the case with saddle points on the boundary. 2022. ⟨hal-03728053⟩
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https://arxiv.org/pdf/2207.09284 BibTex
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Adrien Beguinet, Virginie Ehrlacher, Roberta Flenghi, Maria Fuente-Ruiz, Olga Mula, et al.. Deep learning-based schemes for singularly perturbed convection-diffusion problems. 2022. ⟨hal-03664049⟩
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https://inria.hal.science/hal-03664049/file/Article_CEMRACS.pdf BibTex
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Beatrice Battisti, Tobias Blickhan, Guillaume Enchery, Virginie Ehrlacher, Damiano Lombardi, et al.. Wasserstein model reduction approach for parametrized flow problems in porous media. 2022. ⟨hal-03664061⟩
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https://inria.hal.science/hal-03664061/file/MORPOR.pdf BibTex
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Jad Dabaghi, Virginie Ehrlacher, Christoph Strössner. Computation of the self-diffusion coefficient with low-rank tensor methods: application to the simulation of a cross-diffusion system. 2022. ⟨hal-03441986v2⟩
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https://hal.science/hal-03441986/file/0Paper.pdf BibTex
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Louis Garrigue. Mixed state representability of entropy-density pairs. 2022. ⟨hal-03625578⟩
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https://arxiv.org/pdf/2203.16441 BibTex

2021

Journal articles

ref_biblio
Christophe Andrieu, Alain Durmus, Nikolas Nüsken, Julien Roussel. Hypocoercivity of Piecewise Deterministic Markov Process-Monte Carlo. The Annals of Applied Probability, 2021, ⟨10.1214/20-AAP1653⟩. ⟨hal-01941467⟩
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https://hal.science/hal-01941467/file/1808.08592.pdf BibTex
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Xavier Blanc, Sylvain Wolf. Homogenization of the Poisson equation in a non-periodically perforated domain. Asymptotic Analysis, 2021, ⟨10.3233/ASY-201667⟩. ⟨hal-02019504v2⟩
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https://hal.science/hal-02019504/file/article2.pdf BibTex
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Eric Cancès, Geneviève Dusson, Yvon Maday, Benjamin Stamm, Martin Vohralík. Post-processing of the planewave approximation of Schrödinger equations. Part I: linear operators. IMA Journal of Numerical Analysis, 2021, 41 (4), pp.2423-2455. ⟨10.1093/imanum/draa044⟩. ⟨hal-01908039v4⟩
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https://hal.science/hal-01908039/file/article_lineaire_revised_hal2.pdf BibTex
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Benjamin Jourdain, Tony Lelièvre, Pierre-André Zitt. Convergence of metadynamics: discussion of the adiabatic hypothesis. The Annals of Applied Probability, 2021, 31 (5), pp.2441-2477. ⟨10.1214/20-AAP1652⟩. ⟨hal-02104961⟩
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https://arxiv.org/pdf/1904.08667 BibTex
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Grégoire Ferré, Mathias Rousset, Gabriel Stoltz. More on the long time stability of Feynman-Kac semigroups. Stochastics and Partial Differential Equations: Analysis and Computations, 2021, 9 (3), pp.630-673. ⟨10.1007/s40072-020-00178-3⟩. ⟨hal-01911620⟩
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https://arxiv.org/pdf/1807.00390 BibTex
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Alessandra Iacobucci, Stefano Olla, Gabriel Stoltz. Thermo-mechanical transport in rotor chains. Journal of Statistical Physics, 2021, 183 (2), pp.article number 26. ⟨10.1007/s10955-021-02748-8⟩. ⟨hal-02904454⟩
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https://hal.science/hal-02904454/file/2006.10431v3.pdf BibTex
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Eric Cancès, Clotilde Fermanian Kammerer, Antoine Levitt, Sami Siraj-Dine. Coherent electronic transport in periodic crystals. Annales Henri Poincaré, 2021, 22, pp.2643-2690. ⟨10.1007/s00023-021-01026-3⟩. ⟨hal-02468564v2⟩
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https://hal.science/hal-02468564/file/paper.pdf BibTex
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Djalil Chafaï, Grégoire Ferré, Gabriel Stoltz. Coulomb gases under constraint: some theoretical and numerical results. SIAM Journal on Mathematical Analysis, 2021, 53 (1), pp.181-220. ⟨10.1137/19M1296859⟩. ⟨hal-02184896⟩
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https://arxiv.org/pdf/1907.05803 BibTex
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Grigorios A. Pavliotis, Gabriel Stoltz, Urbain Vaes. Scaling limits for the generalized Langevin equation. Journal of Nonlinear Science, 2021, 31, pp.8. ⟨10.1007/s00332-020-09671-4⟩. ⟨hal-02911852⟩
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https://arxiv.org/pdf/2007.16087 BibTex
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Eric Cancès, Gaspard Kemlin, Antoine Levitt. Convergence analysis of direct minimization and self-consistent iterations. SIAM Journal on Matrix Analysis and Applications, 2021, 42 (1), 243-274 (32 p.). ⟨10.1137/20M1332864⟩. ⟨hal-02546060v2⟩
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https://inria.hal.science/hal-02546060/file/2020_scf_direct_min_reviewed.pdf BibTex
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Solenne Gaucher, Olga Klopp, Geneviève Robin. Outliers Detection in Networks with Missing Links. Computational Statistics and Data Analysis, 2021, 164, pp.107308. ⟨10.1016/j.csda.2021.107308⟩. ⟨hal-02386940v2⟩
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https://hal.science/hal-02386940/file/main.pdf BibTex
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Virginie Ehrlacher, Greta Marino, Jan-Frederik Pietschmann. Existence of weak solutions to a cross-diffusion Cahn-Hilliard type system. Journal of Differential Equations, 2021, 286, pp.578-623. ⟨hal-02888479⟩
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https://hal.science/hal-02888479/file/preprint_CahnHilliard.pdf BibTex
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Ludovic Chamoin, Frédéric Legoll. Goal-oriented error estimation and adaptivity in MsFEM computations. Computational Mechanics, 2021, 67 (4), pp.1201-1228. ⟨10.1007/s00466-021-01990-x⟩. ⟨hal-02262423⟩
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https://arxiv.org/pdf/1908.00367 BibTex
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Aurélien Alfonsi, Rafaël Coyaud, Virginie Ehrlacher. Constrained overdamped Langevin dynamics for symmetric multimarginal optimal transportation. Mathematical Models and Methods in Applied Sciences, In press. ⟨hal-03131763⟩
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https://hal.science/hal-03131763/file/algo.pdf BibTex
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Virginie Ehrlacher, Laura Grigori, Damiano Lombardi, Hao Song. Adaptive hierarchical subtensor partitioning for tensor compression. SIAM Journal on Scientific Computing, 2021, ⟨10.1137/19M128689X⟩. ⟨hal-02284456⟩
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https://inria.hal.science/hal-02284456/file/preprint.pdf BibTex
ref_biblio
Olga Gorynina, Claude Le Bris, Frédéric Legoll. Some remarks on a coupling method for the practical computation of homogenized coefficients. SIAM Journal on Scientific Computing, 2021, 43 (2), pp.A1273-A1304. ⟨10.1137/20M1339076⟩. ⟨hal-02614896⟩
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https://arxiv.org/pdf/2005.09760 BibTex

Conference papers

ref_biblio
Beatrice Battisti, Tobias Blickhan, Guillaume Enchery, Virginie Ehrlacher, Damiano Lombardi, et al.. Wasserstein model reduction approach for parametrized flow problems in porous media. CEMRACS 2021 – Data Assimilation and Reduced Modeling for High Dimensional Problems, Jul 2021, Luminy, France. pp.28-47, ⟨10.1051/proc/202373028⟩. ⟨hal-04390131⟩
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BibTex

Book sections

ref_biblio
Florent Hédin, Géraldine Pichot, Alexandre Ern. A hybrid high-order method for flow simulations in discrete fracture networks.. Numerical Mathematics and Advanced Applications ENUMATH 2019, 139, Springer International Publishing, pp.521-529, 2021, Lecture Notes in Computational Science and Engineering, ⟨10.1007/978-3-030-55874-1_51⟩. ⟨hal-02315491v5⟩
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https://inria.hal.science/hal-02315491/file/main-article.pdf BibTex

Other publications

ref_biblio
Angelo Iollo, Giulia Sambataro, Tommaso Taddei. A projection-based model reduction method for nonlinear mechanics with internal variables: application to thermo-hydro-mechanical systems. 2021, ⟨10.48550/arXiv.2109.05786⟩. ⟨hal-04280741⟩
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Preprints, Working Papers, …

ref_biblio
Éric Cancès, Louis Garrigue, David Gontier. Second-order homogenization of periodic Schrödinger operators with highly oscillating potentials. 2021. ⟨hal-03501482⟩
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https://arxiv.org/pdf/2112.12008 BibTex
ref_biblio
Gabriel Stoltz. Computational statistical physics and hypocoercivity. 2021. ⟨hal-03482498⟩
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https://arxiv.org/pdf/2112.08221 BibTex
ref_biblio
Petr Plechac, Gabriel Stoltz, Ting Wang. Martingale product estimators for sensitivity analysis in computational statistical physics. 2021. ⟨hal-03462697⟩
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https://arxiv.org/pdf/2112.00126 BibTex
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Martin Chak, Nikolas Kantas, Tony Lelièvre, Grigorios A Pavliotis. Optimal friction matrix for underdamped Langevin sampling. 2021. ⟨hal-03455809⟩
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https://hal.science/hal-03455809/file/Algo.pdf BibTex
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Mohamed-Raed Blel, Virginie Ehrlacher, Tony Lelièvre. Influence of sampling on the convergence rates of greedy algorithms for parameter-dependent random variables. 2021. ⟨hal-03238244v2⟩
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https://hal.science/hal-03238244/file/main_new_v3.pdf BibTex
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Alain Durmus, Aurélien Enfroy, Éric Moulines, Gabriel Stoltz. Uniform minorization condition and convergence bounds for discretizations of kinetic Langevin dynamics. 2021. ⟨hal-03333501⟩
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https://arxiv.org/pdf/2107.14542 BibTex
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Sébastien Boyaval, Mark Dostalík. Non-isothermal viscoelastic flows with conservation laws and relaxation. 2021. ⟨hal-03206116⟩
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https://enpc.hal.science/hal-03206116/file/nonisothermal.pdf BibTex
ref_biblio
Louis Garrigue. Building Kohn-Sham potentials for ground and excited states. 2021. ⟨hal-03099868⟩
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https://arxiv.org/pdf/2101.01127 BibTex

2020

Journal articles

ref_biblio
Michael F. Herbst, Antoine Levitt. Black-box inhomogeneous preconditioning for self-consistent field iterations in density functional theory. Journal of Physics: Condensed Matter, 2020, 33 (8), ⟨10.1088/1361-648X/abcbdb⟩. ⟨hal-02929951⟩
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https://arxiv.org/pdf/2009.01665 BibTex
ref_biblio
Sébastien Boyaval. Viscoelastic flows of Maxwell fluids with conservation laws. ESAIM: Mathematical Modelling and Numerical Analysis, 2020, 55 (3), pp.807-831. ⟨10.1051/m2an/2020076⟩. ⟨hal-02908379⟩
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https://enpc.hal.science/hal-02908379/file/svm2hal.pdf BibTex
ref_biblio
Grégoire Ferré, Gabriel Stoltz. Large deviations of empirical measures of diffusions in weighted topologies. Electronic Journal of Probability, 2020, 25, pp.121. ⟨10.1214/20-EJP514⟩. ⟨hal-02164793⟩
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https://arxiv.org/pdf/1906.09411 BibTex
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Athmane Bakhta, Virginie Ehrlacher, David Gontier. Numerical reconstruction of the first band(s) in an inverse Hill’s problem. ESAIM: Control, Optimisation and Calculus of Variations, 2020, ⟨10.1051/cocv/2019031⟩. ⟨hal-01591133⟩
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https://hal.science/hal-01591133/file/inverse_problem_paper.pdf BibTex
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Michael F. Herbst, Thomas Fransson. Quantifying the error of the core-valence separation approximation. The Journal of Chemical Physics, 2020, ⟨10.1063/5.0013538⟩. ⟨hal-02571660⟩
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https://arxiv.org/pdf/2005.05848 BibTex
ref_biblio
Eric Cancès, Geneviève Dusson, Yvon Maday, Benjamin Stamm, Martin Vohralík. Guaranteed a posteriori bounds for eigenvalues and eigenvectors: multiplicities and clusters. Mathematics of Computation, 2020, 89 (326), pp.2563-2611. ⟨10.1090/mcom/3549⟩. ⟨hal-02127954v3⟩
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https://hal.science/hal-02127954/file/eig_clusters_hal.pdf BibTex
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Paraskevi Gkeka, Gabriel Stoltz, Amir Barati Farimani, Zineb Belkacemi, Michele Ceriotti, et al.. Machine learning force fields and coarse-grained variables in molecular dynamics: application to materials and biological systems. Journal of Chemical Theory and Computation, 2020, ⟨10.1021/acs.jctc.0c00355⟩. ⟨hal-02544153⟩
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https://arxiv.org/pdf/2004.06950 BibTex
ref_biblio
Antoine Levitt. Screening in the finite-temperature reduced Hartree-Fock model. Archive for Rational Mechanics and Analysis, 2020, 238 (2), pp.901-927. ⟨10.1007/s00205-020-01560-0⟩. ⟨hal-01889411v2⟩
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https://hal.science/hal-01889411/file/scf.pdf BibTex
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Michael F. Herbst, Antoine Levitt, Eric Cancès. A posteriori error estimation for the non-self-consistent Kohn-Sham equations. Faraday Discussions, 2020, 224, pp.227-246. ⟨10.1039/D0FD00048E⟩. ⟨hal-02557871⟩
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https://arxiv.org/pdf/2004.13549 BibTex
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Giacomo Di Gesù, Tony Lelièvre, Dorian Le Peutrec, Boris Nectoux. The exit from a metastable state: Concentration of the exit point distribution on the low energy saddle points, part 1. Journal de Mathématiques Pures et Appliquées, 2020, 138, pp.242-306. ⟨10.1016/j.matpur.2019.06.003⟩. ⟨hal-02383232v2⟩
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https://hal.science/hal-02383232/file/The%20exit%20from%20a%20metastable%20state.pdf BibTex
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Tony Lelièvre, Giovanni Samaey, Przemysław Zieliński. Analysis of a micro-macro acceleration method with minimum relative entropy moment matching. Stochastic Processes and their Applications, 2020, 130 (6), pp.3753-3801. ⟨10.1016/j.spa.2019.10.008⟩. ⟨hal-01680761⟩
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https://arxiv.org/pdf/1801.01740 BibTex
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Benedict Leimkuhler, Matthias Sachs, Gabriel Stoltz. Hypocoercivity properties of adaptive Langevin dynamics. SIAM Journal on Applied Mathematics, 2020, 80 (3), pp.1197-1222. ⟨10.1137/19M1291649⟩. ⟨hal-02273261⟩
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https://arxiv.org/pdf/1908.09363 BibTex
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Thomas J. Hudson, Frédéric Legoll, Tony Lelièvre. Stochastic homogenization of a scalar viscoelastic model exhibiting stress-strain hysteresis. ESAIM: Mathematical Modelling and Numerical Analysis, 2020, 54 (3), pp.879-928. ⟨10.1051/m2an/2019081⟩. ⟨hal-01710772⟩
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https://arxiv.org/pdf/1802.05549 BibTex
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Robert Benda, Gaël Zucchi, Eric Cancès, Bérengère Lebental. Insights into the $\pi$ – $\pi$ interaction driven non-covalent functionalization of carbon nanotubes of various diameters by conjugated fluorene and carbazole copolymers. The Journal of Chemical Physics, 2020, 152 (6), pp.064708. ⟨10.1063/1.5133634⟩. ⟨hal-02502707⟩
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https://hal.science/hal-02502707/file/JCP_2020_BENDA_author_manuscript.pdf BibTex
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Zofia Trstanova, Ben Leimkuhler, Tony Lelièvre. Local and Global Perspectives on Diffusion Maps in the Analysis of Molecular Systems. Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, 2020, 476 (2233), ⟨10.1098/rspa.2019.0036⟩. ⟨hal-02104963⟩
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https://arxiv.org/pdf/1901.06936 BibTex
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Xavier Blanc, Marc Josien, Claude Le Bris. Precised approximations in elliptic homogenization beyond the periodic setting. Asymptotic Analysis, 2020, 116 (2), pp.93-137. ⟨10.3233/ASY-191537⟩. ⟨hal-01958207⟩
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Michael F. Herbst, Maximilian Scheurer, Thomas Fransson, Dirk R. Rehn, Andreas Dreuw. adcc: A versatile toolkit for rapid development of algebraic-diagrammatic construction methods. Wiley Interdisciplinary Reviews: Computational Molecular Science, 2020, ⟨10.1002/wcms.1462⟩. ⟨hal-02319517⟩
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https://arxiv.org/pdf/1910.07757 BibTex
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Eric Cancès, Virginie Ehrlacher, David Gontier, Antoine Levitt, Damiano Lombardi. Numerical quadrature in the Brillouin zone for periodic Schrödinger operators. Numerische Mathematik, 2020, 144, pp.479-526. ⟨10.1007/s00211-019-01096-w⟩. ⟨hal-01796582⟩
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https://arxiv.org/pdf/1805.07144 BibTex
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Eric Cancès, Ling-Ling Cao, Gabriel Stoltz. A reduced Hartree–Fock model of slice-like defects in the Fermi sea. Nonlinearity, 2020, 33 (1), pp.156-195. ⟨10.1088/1361-6544/ab4c7d⟩. ⟨hal-01891488⟩
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https://arxiv.org/pdf/1807.06960 BibTex
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Frédéric Legoll, Tony Lelièvre, Keith Myerscough, Giovanni Samaey. Parareal computation of stochastic differential equations with time-scale separation: a numerical convergence study. Computing and Visualization in Science, 2020, 23, pp.9. ⟨10.1007/s00791-020-00329-y⟩. ⟨hal-02421240⟩
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https://arxiv.org/pdf/1912.09240 BibTex
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Virginie Ehrlacher, Damiano Lombardi, Olga Mula, François-Xavier Vialard. Nonlinear model reduction on metric spaces. Application to one-dimensional conservative PDEs in Wasserstein spaces. ESAIM: Mathematical Modelling and Numerical Analysis, 2020, 54 (6), pp.2159-2197. ⟨10.1051/m2an/2020013⟩. ⟨hal-02290431⟩
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https://arxiv.org/pdf/1909.06626 BibTex
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Eric Cancès, Virginie Ehrlacher, Frédéric Legoll, Benjamin Stamm, Shuyang Xiang. An embedded corrector problem for homogenization. Part II: Algorithms and discretization. Journal of Computational Physics, 2020, 407, pp.109254. ⟨10.1016/j.jcp.2020.109254⟩. ⟨hal-01903486⟩
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https://hal.science/hal-01903486/file/S0021999120300280.pdf BibTex
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Ting Wang, Gabriel Stoltz, Petr Plechac. Convergence of the likelihood ratio method for linear response of non-equilibrium stationary states. ESAIM: Mathematical Modelling and Numerical Analysis, In press, ⟨10.1051/m2an/2020050⟩. ⟨hal-02385582⟩
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https://arxiv.org/pdf/1910.02479 BibTex
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Aurélien Alfonsi, Rafaël Coyaud, Virginie Ehrlacher, Damiano Lombardi. Approximation of Optimal Transport problems with marginal moments constraints. Mathematics of Computation, 2020, ⟨10.1090/mcom/3568⟩. ⟨hal-02128374⟩
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https://hal.science/hal-02128374/file/MCOT.pdf BibTex
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Eric Cancès, Virginie Ehrlacher, Frédéric Legoll, Benjamin Stamm, Shuyang Xiang. An embedded corrector problem for homogenization. Part I: Theory. Multiscale Modeling and Simulation: A SIAM Interdisciplinary Journal, 2020, 18 (3), pp.1179-1209. ⟨10.1137/18M120035X⟩. ⟨hal-01840993⟩
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https://arxiv.org/pdf/1807.05131 BibTex

Conference papers

ref_biblio
Loucas Pillaud-Vivien, Francis Bach, Tony Lelièvre, Alessandro Rudi, Gabriel Stoltz. Statistical Estimation of the Poincaré constant and Application to Sampling Multimodal Distributions. AISTATS 2020 : 23rd International Conference on Artificial Intelligence and Statistics, Jun 2020, Palermo / Virtual, Italy. ⟨hal-02327453v3⟩
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https://hal.science/hal-02327453/file/Poincare_estimation.pdf BibTex

Habilitation à diriger des recherches

ref_biblio
Virginie Ehrlacher. Mathematical and numerical analysis of some high-dimensional and multiscale problems in materials science. Mathematics [math]. Université Paris-Dauphine, 2020. ⟨tel-03434746⟩
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https://hal.science/tel-03434746/file/HdR_version%20finale.pdf BibTex
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Antoine Levitt. Mathematical and numerical analysis of models of condensed-matter physics. Analysis of PDEs [math.AP]. Université Paris-Est, 2020. ⟨tel-03434517⟩
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https://inria.hal.science/tel-03434517/file/main.pdf BibTex

Theses

ref_biblio
Sami Siraj-Dine. Dynamics of electrons in 2D materials. Mathematical Physics [math-ph]. Université Paris-Est; Inria, 2020. English. ⟨NNT : ⟩. ⟨tel-03164359⟩
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https://hal.science/tel-03164359/file/TH2020Sirajdine.pdf BibTex
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Adrien Lesage. Multi-scale approaches for the computation and the optimization of heterogeneous plates. Mechanics of materials [physics.class-ph]. Université Paris Est, 2020. English. ⟨NNT : ⟩. ⟨tel-03406633⟩
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https://theses.hal.science/tel-03406633/file/these.pdf BibTex
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Mouad Ramil. Processus cinétiques dans les domaines à bord et quasi-stationnarité. Mathématiques générales [math.GM]. Université Paris-Est, 2020. Français. ⟨NNT : 2020PESC1038⟩. ⟨tel-03413317v2⟩
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https://pastel.hal.science/tel-03413317/file/TH2020PESC1038.pdf BibTex
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Qiming Du. Sequential Monte Carlo and Applications in Molecular Dynamics. Probability [math.PR]. Sorbonne Université, 2020. English. ⟨NNT : 2020SORUS040⟩. ⟨tel-02969115v2⟩
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https://theses.hal.science/tel-02969115/file/DU_Qiming_2020.pdf BibTex

Preprints, Working Papers, …

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Eric Cancès, Rafaël Coyaud, L. Ridgway Scott. Van der Waals interactions between two hydrogen atoms: The next orders. 2020. ⟨hal-02894550⟩
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https://hal.science/hal-02894550/file/CCS_vdW.pdf BibTex

2019

Journal articles

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Amina Benaceur, Alexandre Ern, Virginie Ehrlacher. A reduced basis method for parametrized variational inequalities applied to contact mechanics. International Journal for Numerical Methods in Engineering, 2019, ⟨10.1002/nme.6261⟩. ⟨hal-02081485v3⟩
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https://hal.science/hal-02081485/file/contact.pdf BibTex
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Robert Benda, Eric Cancès, Bérengère Lebental. Effective resistance of random percolating networks of stick nanowires: Functional dependence on elementary physical parameters. Journal of Applied Physics, 2019, 126 (4), pp.044306. ⟨10.1063/1.5108575⟩. ⟨hal-02281362⟩
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https://hal.science/hal-02281362/file/1904.04369_BENDA.pdf BibTex
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Grégoire Ferré, Gabriel Stoltz. Error estimates on ergodic properties of discretized Feynman-Kac semigroups. Numerische Mathematik, 2019, 143 (2), pp.261-313. ⟨10.1007/s00211-019-01059-1⟩. ⟨hal-01690532⟩
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https://arxiv.org/pdf/1712.04013 BibTex
ref_biblio
Tony Lelièvre, Wei Zhang. Pathwise Estimates for Effective Dynamics: The Case of Nonlinear Vectorial Reaction Coordinates. Multiscale Modeling and Simulation: A SIAM Interdisciplinary Journal, 2019, 17 (3), pp.1019-1051. ⟨10.1137/18M1186034⟩. ⟨hal-02383239⟩
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https://arxiv.org/pdf/1805.01928 BibTex
ref_biblio
Tony Lelièvre, Mathias Rousset, Gabriel Stoltz. Hybrid Monte Carlo methods for sampling probability measures on submanifolds. Numerische Mathematik, 2019, 143 (2), pp.379-421. ⟨10.1007/s00211-019-01056-4⟩. ⟨hal-01832820⟩
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https://arxiv.org/pdf/1807.02356 BibTex
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Giacomo Di Gesù, Tony Lelièvre, Dorian Le Peutrec, Boris Nectoux. Sharp asymptotics of the first exit point density. Annals of PDE, 2019, 5 (1), pp.5. ⟨10.1007/s40818-019-0059-2⟩. ⟨hal-01548737⟩
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https://arxiv.org/pdf/1706.08728 BibTex
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Thomas Boiveau, Virginie Ehrlacher, Alexandre Ern, Anthony Nouy. Low-rank approximation of linear parabolic equations by space-time tensor Galerkin methods. ESAIM: Mathematical Modelling and Numerical Analysis, 2019, 53 (2), pp.635-658. ⟨10.1051/m2an/2018073⟩. ⟨hal-01668316v2⟩
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https://hal.science/hal-01668316/file/paper_rev_hal.pdf BibTex
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Olga Gorynina, Alexei Lozinski, Marco Picasso. An easily computable error estimator in space and time for the wave equation. ESAIM: Mathematical Modelling and Numerical Analysis, 2019, 53 (3), pp.729-747. ⟨10.1051/m2an/2018049⟩. ⟨hal-02922758⟩
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https://hal.science/hal-02922758/file/m2an170197.pdf BibTex
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Laura Lopes, Tony Lelièvre. Analysis of the adaptive multilevel splitting method on the isomerization of alanine dipeptide. Journal of Computational Chemistry, 2019, 40 (11), pp.1198-1208. ⟨10.1002/jcc.25778⟩. ⟨hal-02383173⟩
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https://arxiv.org/pdf/1707.00950 BibTex
ref_biblio
Horia D. Cornean, David Gontier, Antoine Levitt, Domenico Monaco. Localised Wannier functions in metallic systems. Annales Henri Poincaré, 2019, 20 (4), pp.1367-1391. ⟨10.1007/s00023-019-00767-6⟩. ⟨hal-01671848⟩
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https://arxiv.org/pdf/1712.07954 BibTex
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Alessandra Iacobucci, Stefano Olla, Gabriel Stoltz. Convergence rates for nonequilibrium Langevin dynamics. Annales mathématiques du Québec, 2019, 43 (1), pp.73-98. ⟨10.1007/s40316-017-0091-0⟩. ⟨hal-01467131⟩
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https://arxiv.org/pdf/1702.03685 BibTex
ref_biblio
Xavier Blanc, Claude Le Bris, Pierre Louis Lions. On correctors for linear elliptic homogenization in the presence of local defects: the case of advection-diffusion. Journal de Mathématiques Pures et Appliquées, 2019, ⟨10.1016/j.matpur.2018.04.010⟩. ⟨hal-01697105v2⟩
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https://hal.science/hal-01697105/file/BLL-2017-2.pdf BibTex
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Julien Roussel, Gabriel Stoltz. A perturbative approach to control variates in molecular dynamics. Multiscale Modeling and Simulation: A SIAM Interdisciplinary Journal, 2019, 17 (1), pp.552-591. ⟨10.1137/18M1171047⟩. ⟨hal-01709265⟩
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https://arxiv.org/pdf/1712.08022 BibTex
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David Gontier, Antoine Levitt, Sami Siraj-Dine. Numerical construction of Wannier functions through homotopy. Journal of Mathematical Physics, 2019, 60, pp.031901. ⟨10.1063/1.5085753⟩. ⟨hal-01955842⟩
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https://hal.science/hal-01955842/file/main.pdf BibTex
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Djalil Chafaï, Grégoire Ferré. Simulating Coulomb gases and log-gases with hybrid Monte Carlo algorithms. Journal of Statistical Physics, 2019, 174 (3), pp.692-714. ⟨10.1007/s10955-018-2195-6⟩. ⟨hal-01818268⟩
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https://arxiv.org/pdf/1806.05985 BibTex
ref_biblio
Anil Damle, Antoine Levitt, Lin Lin. Variational formulation for Wannier functions with entangled band structure. Multiscale Modeling and Simulation: A SIAM Interdisciplinary Journal, 2019, 17 (1), pp.167-191. ⟨10.1137/18M1167164⟩. ⟨hal-01696529⟩
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https://arxiv.org/pdf/1801.08572 BibTex
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Benjamin Stamm, Louis Lagardère, Giovanni Scalmani, Paolo Gatto, Eric Cancès, et al.. How to make continuum solvation incredibly fast in a few simple steps: a practical guide to the domain decomposition paradigm for the Conductor-like Screening Model Continuum Solvation, Linear Scaling, Domain Decomposition. International Journal of Quantum Chemistry, 2019, 119, pp.e25669. ⟨10.1002/qua.25669⟩. ⟨hal-01793770⟩
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https://hal.science/hal-01793770/file/make-continuum-solvation%20%283%29.pdf BibTex
ref_biblio
Marc Josien. Decomposition and pointwise estimates of periodic Green functions of some elliptic equations with periodic oscillatory coefficients. Asymptotic Analysis, 2019, 112 (3-4), pp.227–246. ⟨10.3233/ASY-181504⟩. ⟨hal-01848268⟩
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https://hal.science/hal-01848268/file/Josien_Green_function.pdf BibTex
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Xavier Blanc, Marc Josien, Claude Le Bris. Approximation locale précisée dans des problèmes multi-échelles avec défauts localisés. Comptes Rendus. Mathématique, 2019, ⟨10.1016/j.crma.2018.12.005⟩. ⟨hal-01893991v2⟩
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https://hal.science/hal-01893991/file/CRAS.pdf BibTex
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Charles-Edouard Bréhier, Tony Lelièvre. On a new class of score functions to estimate tail probabilities of some stochastic processes with Adaptive Multilevel Splitting. Chaos: An Interdisciplinary Journal of Nonlinear Science, 2019, 29, pp.033126. ⟨10.1063/1.5081440⟩. ⟨hal-01923385⟩
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https://hal.science/hal-01923385/file/Brehier-Lelievre.pdf BibTex
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Florent Hédin, Tony Lelièvre. gen.parRep: a first implementation of the Generalized Parallel Replica dynamics for the long time simulation of metastable biochemical systems. Computer Physics Communications, In press, 239, pp.311-324. ⟨10.1016/j.cpc.2019.01.005⟩. ⟨hal-01832823⟩
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https://hal.science/hal-01832823/file/S0010465519300062.pdf BibTex
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Xavier Blanc, Claude Le Bris, Pierre Louis Lions. On correctors for linear elliptic homogenization in the presence of local defects. Communications in Partial Differential Equations, 2019, ⟨10.1080/03605302.2018.1484764⟩. ⟨hal-01697104⟩
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https://hal.science/hal-01697104/file/BLL-2017-1.pdf BibTex
ref_biblio
Pierre Cardaliaguet, Claude Le Bris, Panagiotis E Souganidis. Perturbation problems in homogenization of hamilton-jacobi equations. Journal de Mathématiques Pures et Appliquées, In press, 117, pp.221-262. ⟨10.1016/j.matpur.2018.03.005⟩. ⟨hal-01435744⟩
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https://hal.science/hal-01435744/file/perturbations.pdf BibTex
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Frédéric Legoll, Tony Lelièvre, Upanshu Sharma. Effective dynamics for non-reversible stochastic differential equations: a quantitative study. Nonlinearity, 2019, 32 (12), pp.4779-4816. ⟨10.1088/1361-6544/ab34bf⟩. ⟨hal-01883330⟩
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https://arxiv.org/pdf/1809.10498 BibTex
ref_biblio
Claude Le Bris, Frédéric Legoll, François Madiot. Multiscale Finite Element methods for advection-dominated problems in perforated domains. Multiscale Modeling and Simulation: A SIAM Interdisciplinary Journal, 2019, 17 (2), pp.773-825. ⟨10.1137/17M1152048⟩. ⟨hal-01624049⟩
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https://arxiv.org/pdf/1710.09331 BibTex
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Judith Berendsen, Martin Burger, Virginie Ehrlacher, Jan-Frederik Pietschmann. Uniqueness of strong solutions and weak-strong stability in a system of cross-diffusion equations. Journal of Evolution Equations, 2019, ⟨10.1007/s00028-019-00534-4⟩. ⟨hal-01967899⟩
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https://arxiv.org/pdf/1812.10711 BibTex

Conference papers

ref_biblio
Frédéric Legoll, Ludovic Chamoin. Certified computations with PGD model reduction for multi scale problems. MORTECH 2019 – 5th International Workshop Reduced Basis, POD and PGD Model Reduction Techniques, Nov 2019, Paris, France. ⟨hal-02484315⟩
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Sébastien Brisard, Virginie Ehrlacher. Méthodes MsFEM pour les plaques hétérogènes. CFM 2019 – 24ème Congrès Français de Mécanique, Aug 2019, Brest, France. ⟨hal-02274963⟩
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https://enpc.hal.science/hal-02274963/file/CFM2019-BRISARD-Sebastien-EHRLACHER_Virginie-Article_developpe.pdf BibTex

Book sections

ref_biblio
Tony Lelièvre, Dorian Le Peutrec, Boris Nectoux. Exit event from a metastable state and Eyring-Kramers law for the overdamped Langevin dynamics. Stochastic Dynamics Out of Equilibrium. IHPStochDyn 2017., 282, pp.331-363, 2019, Springer Proceedings in Mathematics & Statistics, ⟨10.1007/978-3-030-15096-9_9⟩. ⟨hal-01696187v3⟩
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https://hal.science/hal-01696187/file/proceeding_IHP_springer_BN.pdf BibTex

Poster communications

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Robert Benda, Eric Cancès, Bérengère Lebental. Multi-scale modelling of nano-sensors based on carbon nanotubes (cnts) and conjugated polymers for water quality monitoring. Graphene & Co Annual Meeting 2019, Oct 2019, Bad Herrenalb, Germany. ⟨hal-04433924⟩
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https://hal.science/hal-04433924/file/gdr_i_2019_BENDA_Robert_Abstract.pdf BibTex

Proceedings

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Giambattista Giacomin, Stefano Olla, Ellen Saada, Herbert Spohn, Gabriel Stoltz. Stochastic Dynamics Out of Equilibrium. IHPStochDyn 2017 – International workshop on Stochastic Dynamics out of Equilibrium, Springer Proceedings in Mathematics & Statistics, 282, Springer, 2019, Springer Proceedings in Mathematics & Statistics, ⟨10.1007/978-3-030-15096-9⟩. ⟨hal-02378069⟩
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Theses

ref_biblio
Laura Silva Lopes. Méthodes numériques pour la simulation d’évènements rares en dynamique moléculaire. Topologie générale [math.GN]. Université Paris-Est, 2019. Français. ⟨NNT : 2019PESC1045⟩. ⟨tel-02915306⟩
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https://pastel.hal.science/tel-02915306/file/TH2019PESC1045.pdf BibTex
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Pierre-Loïk Rothé. Numerical methods for the study of fluctuations in multi-scale materials and related problems. Analysis of PDEs [math.AP]. Université Paris-Est Marne la Vallée, 2019. English. ⟨NNT : ⟩. ⟨tel-02447725⟩
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https://theses.hal.science/tel-02447725/file/these.pdf BibTex
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Grégoire Ferré. Large Deviations Theory in Statistical Physics: Some Theoretical and Numerical Aspects. Mathematics [math]. Université Marne La Vallée, 2019. English. ⟨NNT : ⟩. ⟨tel-02441535⟩
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Preprints, Working Papers, …

ref_biblio
Sébastien Boyaval. Viscoelastic flows with conservation laws. 2019. ⟨hal-02262298⟩
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https://inria.hal.science/hal-02262298/file/svmhal.pdf BibTex
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Gabriel Stoltz, Pierre Terrier. A mathematical justification of the finite time approximation of Becker-Doring equations by a Fokker-Planck dynamics. 2019. ⟨hal-02065570⟩
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https://arxiv.org/pdf/1810.01462 BibTex

2018

Journal articles

ref_biblio
Tony Lelièvre, Loucas Pillaud-Vivien, Julien Reygner. Central Limit Theorem for stationary Fleming–Viot particle systems in finite spaces. ALEA : Latin American Journal of Probability and Mathematical Statistics, 2018, 15, pp.1163-1182. ⟨10.30757/ALEA.v15-43⟩. ⟨hal-01812120v2⟩
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https://enpc.hal.science/hal-01812120/file/clt.pdf BibTex
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Julien Roussel, Gabriel Stoltz. Spectral methods for Langevin dynamics and associated error estimates. ESAIM: Mathematical Modelling and Numerical Analysis, 2018, 52 (3), pp.1051-1083. ⟨10.1051/m2an/2017044⟩. ⟨hal-01470251⟩
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https://arxiv.org/pdf/1702.04718 BibTex
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Grégoire Ferré, Hugo Touchette. Adaptive Sampling of Large Deviations. Journal of Statistical Physics, 2018, 172 (6), pp.1525 – 1544. ⟨10.1007/s10955-018-2108-8⟩. ⟨hal-01938825⟩
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https://hal.science/hal-01938825/file/1803.11117.pdf BibTex
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Sébastien Boyaval, Alexandre Caboussat, Arwa Mrad, Marco Picasso, Gilles Steiner. A semi-Lagrangian splitting method for the numerical simulation of sediment transport with free surface flows. Computers and Fluids, 2018, 172, pp.384-396. ⟨10.1016/j.compfluid.2018.04.002⟩. ⟨hal-01940147⟩
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Eric Cancès, Geneviève Dusson, Yvon Maday, Benjamin Stamm, Martin Vohralík. Guaranteed and robust a posteriori bounds for Laplace eigenvalues and eigenvectors: a unified framework. Numerische Mathematik, 2018, 140 (4), pp.1033-1079. ⟨10.1007/s00211-018-0984-0⟩. ⟨hal-01483461v3⟩
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https://inria.hal.science/hal-01483461/file/a_post_Lapl_nonconf.pdf BibTex
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Gabriel Stoltz, Eric Vanden-Eijnden. Longtime convergence of the Temperature-Accelerated Molecular Dynamics Method. Nonlinearity, 2018, 31 (8), pp.3748-3769. ⟨10.1088/1361-6544/aac541⟩. ⟨hal-01578911⟩
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https://arxiv.org/pdf/1708.08800 BibTex
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Eric Cancès, Nahia Mourad. A numerical study of the extended Kohn-Sham ground states of atoms. Communications in Applied Mathematics and Computational Science, 2018, 13 (2), pp.139-188. ⟨hal-01454677⟩
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https://hal.science/hal-01454677/file/cances_mourad.pdf BibTex
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Mark Kaercher, Sébastien Boyaval, Martin Grepl, Karen Veroy. Reduced basis approximation and a posteriori error bounds for 4D-Var data assimilation. Optimization and Engineering, 2018, 2018 (3), ⟨10.1007/s11081-018-9389-2⟩. ⟨hal-01556304⟩
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https://inria.hal.science/hal-01556304/file/1802.02328.pdf BibTex
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Gabriel Stoltz, Zofia Trstanova. Langevin dynamics with general kinetic energies. Multiscale Modeling and Simulation: A SIAM Interdisciplinary Journal, 2018, 16 (2), pp.777-806. ⟨10.1137/16M110575X⟩. ⟨hal-01364821⟩
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https://arxiv.org/pdf/1609.02891 BibTex
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Gersende Fort, Benjamin Jourdain, Tony Lelièvre, Gabriel Stoltz. Convergence and efficiency of adaptive importance sampling techniques with partial biasing. Journal of Statistical Physics, 2018, 171 (2), pp.220-268. ⟨10.1007/s10955-018-1992-2⟩. ⟨hal-01389996⟩
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https://arxiv.org/pdf/1610.09194 BibTex
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Cameron L Hall, Thomas Hudson, Patrick Van Meurs. Asymptotic analysis of boundary layers in a repulsive particle system. Acta Applicandae Mathematicae, 2018, ⟨10.1007/s10440-017-0119-0⟩. ⟨hal-01398449⟩
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https://hal.science/hal-01398449/file/Manuscript-Hall-Hudson-vanMeurs-12Sept2016.pdf BibTex
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Gérôme Faure, Gabriel Stoltz. Stable and accurate schemes for smoothed dissipative particle dynamics. Applied Mathematics and Mechanics, 2018, 39 (1), pp.83-102. ⟨10.1007/s10483-018-2256-8⟩. ⟨hal-01562490⟩
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https://arxiv.org/pdf/1707.04232 BibTex
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José Infante Acevedo, Tony Lelièvre. A non linear approximation method for solving high dimensional partial differential equations: Application in finance. Mathematics and Computers in Simulation, 2018, 143, pp.14-34. ⟨10.1016/j.matcom.2016.07.013⟩. ⟨hal-00861892v2⟩
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https://enpc.hal.science/hal-00861892/file/papier_greedy_bs.pdf BibTex
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Athmane Bakhta, Virginie Ehrlacher. Cross-diffusion systems with non-zero flux and moving boundary conditions. ESAIM: Mathematical Modelling and Numerical Analysis, 2018. ⟨hal-01397682v2⟩
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https://hal.science/hal-01397682/file/cross_diffusion_moving_Bak_Ehr_revised.pdf BibTex
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Marc Josien. Mathematical properties of the Weertman equation. Communications in Mathematical Sciences, 2018, 16, pp.1729–1748. ⟨hal-01589690⟩
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https://hal.science/hal-01589690/file/Weertman_Maths.pdf BibTex
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Ludovic Chamoin, Frédéric Legoll. A posteriori error estimation and adaptive strategy for the control of MsFEM computations. Computer Methods in Applied Mechanics and Engineering, 2018, 336, pp.1-38. ⟨10.1016/j.cma.2018.02.016⟩. ⟨hal-01586825⟩
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https://arxiv.org/pdf/1709.03624 BibTex
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Marc Josien, Yves-Patrick Pellegrini, Frédéric Legoll, Claude Le Bris. Fourier-based numerical approximation of the Weertman equation for moving dislocations. International Journal for Numerical Methods in Engineering, 2018, Numerical Methods in Engineering, 113 (12), pp.1827-1850. ⟨10.1002/nme.5723⟩. ⟨hal-01510158⟩
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https://hal.science/hal-01510158/file/JosienEtAl_arxiv.pdf BibTex
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Amina Benaceur, Virginie Ehrlacher, Alexandre Ern, Sébastien Meunier. A progressive reduced basis/empirical interpolation method for nonlinear parabolic problems. SIAM Journal on Scientific Computing, 2018, 40 (5), pp.A2930-A2955. ⟨hal-01599304v4⟩
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https://hal.science/hal-01599304/file/draft_article_sisc.pdf BibTex
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Claude Le Bris, Frédéric Legoll, Simon Lemaire. On the best constant matrix approximating an oscillatory matrix-valued coefficient in divergence-form operators. ESAIM: Control, Optimisation and Calculus of Variations, 2018, 24 (4), pp.1345-1380. ⟨10.1051/cocv/2017061⟩. ⟨hal-01420187⟩
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https://arxiv.org/pdf/1612.05807 BibTex

Book sections

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Graeme Henkelman, Hannes Jónsson, Tony Lelièvre, Normand Mousseau, Arthur Voter. Long-Timescale Simulations: Challenges, Pitfalls, Best Practices, for Development and Applications. Handbook of Materials Modeling, Springer International Publishing, pp.1-10, 2018, ⟨10.1007/978-3-319-42913-7_31-1⟩. ⟨hal-02385706⟩
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Tony Lelièvre. Mathematical foundations of Accelerated Molecular Dynamics methods. Handbook of Materials Modeling, Springer International Publishing, pp.1-32, 2018, ⟨10.1007/978-3-319-42913-7_27-1⟩. ⟨hal-01686062⟩
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https://arxiv.org/pdf/1801.05347 BibTex

Theses

ref_biblio
Pierre Terrier. Numerical simulations for predicting the microstructural evolution of ferritic alloys. A study of Cluster Dynamics.. Analysis of PDEs [math.AP]. Université Paris-Est, 2018. English. ⟨NNT : ⟩. ⟨tel-01990556⟩
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https://theses.hal.science/tel-01990556/file/manuscrit_terrier.pdf BibTex
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Julien Roussel. Theoretical and numerical analysis of non-reversible dynamics in computational statistical physics. Statistics [math.ST]. Université Paris-Est, 2018. English. ⟨NNT : 2018PESC1115⟩. ⟨tel-01964722v2⟩
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https://theses.hal.science/tel-01964722/file/TH2018PESC1115.pdf BibTex
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Marc Josien. Etude mathématique et numérique de quelques modèles multi-échelles issus de la mécanique des matériaux. Equations aux dérivées partielles [math.AP]. Université Paris-Est, 2018. Français. ⟨NNT : ⟩. ⟨tel-01988719⟩
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https://hal.science/tel-01988719/file/Hal_These_Josien.pdf BibTex

2017

Journal articles

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Giacomo Di Gesù, Dorian Le Peutrec. Small noise spectral gap asymptotics for a large system of nonlinear diffusions. Journal of Spectral Theory, 2017, ⟨10.4171/JST/182⟩. ⟨hal-01164510⟩
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https://arxiv.org/pdf/1506.04434 BibTex
ref_biblio
Pierre Terrier, Manuel Athènes, Thomas Jourdan, Gilles Adjanor, Gabriel Stoltz. Cluster dynamics modelling of materials: a new hybrid deterministic/stochastic coupling approach. Journal of Computational Physics, 2017, 350, pp.280-295. ⟨10.1016/j.jcp.2017.08.015⟩. ⟨hal-01378916⟩
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https://arxiv.org/pdf/1610.02949 BibTex
ref_biblio
John W Barrett, Sébastien Boyaval. Finite element approximation of the FENE-P model. IMA Journal of Numerical Analysis, 2017, ⟨10.1093/imanum/drx061⟩. ⟨hal-01501197⟩
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https://enpc.hal.science/hal-01501197/file/fenep.pdf BibTex
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Roland Assaraf, Benjamin Jourdain, Tony Lelièvre, Raphaël Roux. Computation of sensitivities for the invariant measure of a parameter dependent diffusion. Stochastics and Partial Differential Equations: Analysis and Computations, 2017, June 2018, 6 (2), pp.125-183. ⟨10.1007/s40072-017-0105-6⟩. ⟨hal-01192862⟩
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https://hal.science/hal-01192862/file/computation_sensitivities.pdf BibTex
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Eric Cancès, Geneviève Dusson. Discretization error cancellation in electronic structure calculation: toward a quantitative study. ESAIM: Mathematical Modelling and Numerical Analysis, 2017, 51 (5), pp. 1617 – 1636. ⟨10.1051/m2an/2017035⟩. ⟨hal-01435054v2⟩
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https://hal.sorbonne-universite.fr/hal-01435054/file/article_hal_version.pdf BibTex
ref_biblio
Eric Cancès, Geneviève Dusson, Yvon Maday, Benjamin Stamm, Martin Vohralík. Guaranteed and robust a posteriori bounds for Laplace eigenvalues and eigenvectors: conforming approximations. SIAM Journal on Numerical Analysis, 2017, 55 (5), pp.2228-2254. ⟨10.1137/15M1038633⟩. ⟨hal-01194364v3⟩
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https://inria.hal.science/hal-01194364/file/a_post_Lapl_conf.pdf BibTex
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Antoine Levitt, Christoph Ortner. Convergence and Cycling in Walker-type Saddle Search Algorithms. SIAM Journal on Numerical Analysis, 2017, ⟨10.1137/16M1087199⟩. ⟨hal-01350514⟩
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https://hal.science/hal-01350514/file/paper.pdf BibTex
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Adrien Le Coent, Florian de Vuyst, Christian Rey, Ludovic Chamoin, Laurent Fribourg. Control of mechanical systems using set based methods. International Journal of Dynamics and Control, 2017, 5 (3), pp.496-512. ⟨10.1007/s40435-016-0245-y⟩. ⟨hal-01241735⟩
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Giacomo Di Gesù, Mauro Mariani. Full metastable asymptotic of the fisher information. SIAM Journal on Mathematical Analysis, 2017, ⟨10.1137/16M1077805⟩. ⟨hal-01400800⟩
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https://hal.science/hal-01400800/file/DiGesu_Mariani_Full_Metastable_Asymptotics.pdf BibTex
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Xavier Antoine, Antoine Levitt, Qinglin Tang. Efficient spectral computation of the stationary states of rotating Bose-Einstein condensates by the preconditioned nonlinear conjugate gradient method. Journal of Computational Physics, 2017, 343, pp.92-109. ⟨10.1016/j.jcp.2017.04.040⟩. ⟨hal-01393094⟩
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Charles-Edouard Bréhier, Marie Kopec. Approximation of the invariant law of SPDEs: error analysis using a Poisson equation for a full-discretization scheme. IMA Journal of Numerical Analysis, 2017, 37 (3), pp.1. ⟨10.1093/imanum/drw030⟩. ⟨hal-00910323v2⟩
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Max Fathi, Gabriel Stoltz. Improving dynamical properties of metropolized discretizations of overdamped Langevin dynamics. Numerische Mathematik, 2017, 136 (2), pp.545-602. ⟨10.1007/s00211-016-0849-3⟩. ⟨hal-01153573⟩
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https://arxiv.org/pdf/1505.04905 BibTex
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Eric Cancès, Paul Cazeaux, Mitchell Luskin. Generalized Kubo Formulas for the Transport Properties of Incommensurate 2D Atomic Heterostructures. Journal of Mathematical Physics, 2017, 58 (6), pp.1-29. ⟨10.1063/1.4984041⟩. ⟨hal-01403588v2⟩
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https://inria.hal.science/hal-01403588/file/MultilayerKubo.pdf BibTex
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Nils Berglund, Giacomo Di Gesù, Hendrik Weber. An Eyring–Kramers law for the stochastic Allen–Cahn equation in dimension two. Electronic Journal of Probability, 2017, 22 (41), pp.1-27. ⟨10.1214/17-EJP60⟩. ⟨hal-01304559v3⟩
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https://hal.science/hal-01304559/file/allencahn_2d_revised.pdf BibTex
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Thomas Hudson. Upscaling a model for the thermally-driven motion of screw dislocations. Archive for Rational Mechanics and Analysis, 2017, ⟨10.1007/s00205-017-1076-5⟩. ⟨hal-01236494v2⟩
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https://hal.science/hal-01236494/file/disl_KMC_revised.pdf BibTex
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Gabriel Stoltz. Stable schemes for dissipative particle dynamics with conserved energy. Journal of Computational Physics, 2017, 340, pp.451-469. ⟨10.1016/j.jcp.2017.03.059⟩. ⟨hal-01416108⟩
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https://arxiv.org/pdf/1612.04154 BibTex
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David Gontier, Salma Lahbabi. Supercell Calculations in the Reduced Hartree–Fock Model for Crystals with Local Defects. Applied Mathematics Research eXpress, 2017, 2017 (1), pp.1-64. ⟨10.1093/amrx/abw010⟩. ⟨hal-01436596⟩
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https://arxiv.org/pdf/1512.08636 BibTex
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Dorian Le Peutrec. On Witten Laplacians and Brascamp–Lieb’s Inequality on Manifolds with Boundary. Integral Equations and Operator Theory, 2017, 87 (3), pp.411 – 434. ⟨10.1007/s00020-017-2354-1⟩. ⟨hal-01349786v2⟩
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https://hal.science/hal-01349786/file/Brascamp-Lieb-Bdy-Arxiv%27.pdf BibTex
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Xavier Blanc, Marc Josien. From the Newton equation to the wave equation : the case of shock waves. Applied Mathematics Research eXpress, 2017, ⟨10.1093/amrx/abx001⟩. ⟨hal-01314690⟩
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https://hal.science/hal-01314690/file/Article.pdf BibTex
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Eric Cancès, Antoine Levitt, Gianluca Panati, Gabriel Stoltz. Robust determination of maximally-localized Wannier functions. Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2017, 95, ⟨10.1103/PhysRevB.95.075114⟩. ⟨hal-01323700⟩
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https://arxiv.org/pdf/1605.07201 BibTex
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Gersende Fort, Benjamin Jourdain, Tony Lelièvre, Gabriel Stoltz. Self-Healing Umbrella Sampling: Convergence and efficiency. Statistics and Computing, 2017, 27 (1), pp.147-168. ⟨10.1007/s11222-015-9613-2⟩. ⟨hal-01073201⟩
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https://arxiv.org/pdf/1410.2109 BibTex
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Félix Aviat, Antoine Levitt, Benjamin Stamm, Yvon Maday, Pengyu Ren, et al.. Truncated Conjugate Gradient (TCG): an optimal strategy for the analytical evaluation of the many-body polarization energy and forces in molecular simulations. Journal of Chemical Theory and Computation, 2017, 13 (1), pp.180-190. ⟨10.1021/acs.jctc.6b00981⟩. ⟨hal-01395833v4⟩
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https://hal.science/hal-01395833/file/acs.jctc.6b00981.pdf BibTex
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Claude Le Bris, Frédéric Legoll, François Madiot. A numerical comparison of some Multiscale Finite Element approaches for advection-dominated problems in heterogeneous media. ESAIM: Mathematical Modelling and Numerical Analysis, 2017, 51 (3), pp.851-888. ⟨hal-01235642⟩
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https://arxiv.org/pdf/1511.08453 BibTex
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Tanfeng Zhao, Haohao Fu, Tony Lelièvre, Xueguang Shao, Christophe Chipot, et al.. The Extended Generalized Adaptive Biasing Force Algorithm for Multidimensional Free-Energy Calculations. Journal of Chemical Theory and Computation, 2017, 13 (4), pp.1566 – 1576. ⟨10.1021/acs.jctc.7b00032⟩. ⟨hal-01587011⟩
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Virginie Ehrlacher, Damiano Lombardi. A dynamical adaptive tensor method for the Vlasov-Poisson system. Journal of Computational Physics, 2017, 319, pp.285-306. ⟨10.1016/j.jcp.2017.03.015⟩. ⟨hal-01335507⟩
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https://hal.science/hal-01335507/file/1606.06648v1.pdf BibTex
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Athmane Bakhta, Virginie Ehrlacher. Global existence of bounded weak solutions to degenerate cross-diffusion equations in moving domain. ESAIM: Mathematical Modelling and Numerical Analysis, In press. ⟨hal-01238636⟩
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https://hal.science/hal-01238636/file/1508.06449v1.pdf BibTex
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Frédéric Legoll, Tony Lelièvre, Stefano Olla. Pathwise estimates for an effective dynamics. Stochastic Processes and their Applications, 2017, 127 (9), pp.2841-2863. ⟨10.1016/j.spa.2017.01.001⟩. ⟨hal-01314221⟩
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https://arxiv.org/pdf/1605.02644 BibTex
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Adrien Lesage, Tony Lelièvre, Gabriel Stoltz, Jérôme Hénin. Smoothed Biasing Forces Yield Unbiased Free Energies with the Extended-System Adaptive Biasing Force Method. Journal of Physical Chemistry B, 2017, 121 (15), pp.3676-3685. ⟨10.1021/acs.jpcb.6b10055⟩. ⟨hal-01423958⟩
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https://hal.science/hal-01423958/file/jp6b10055.pdf BibTex
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Claude Le Bris, Frédéric Legoll. Examples of computational approaches for elliptic, possibly multiscale PDEs with random inputs. Journal of Computational Physics, 2017, 328, pp.455-473. ⟨10.1016/j.jcp.2016.10.027⟩. ⟨hal-01304040⟩
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https://arxiv.org/pdf/1604.05061 BibTex

Conference papers

ref_biblio
Frédéric Legoll, Ludovic Chamoin. A posteriori error estimation for multiscale computations based on MsFEM. 14th National Congress on Computational Mechanics – USNCCM14, Jul 2017, Montréal, Canada. ⟨hal-01581797⟩
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Ludovic Chamoin, Frédéric Legoll. Certified computations with PGD model reduction in the MsFEM framework. 14th National Congress on Computational Mechanics – USNCCM14, Jul 2017, Montréal, Canada. ⟨hal-01581791⟩
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Frédéric Legoll, Ludovic Chamoin. Multiscale computations based on MsFEM: model reduction and goal-oriented a posteriori error estimation. 8th International Conference on Adaptive Modeling and Simulation – ADMOS 2017, Jun 2017, Verbania, Italy. ⟨hal-01583144⟩
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Quang Huy Tran, Guillaume Enchéry, Riad Sanchez, Sébastien Boyaval. A Reduced-Basis Approach to Two-Phase Flow in Porous Media. FVCA 2017, Jun 2017, Lille, France. ⟨10.1007/978-3-319-57394-6_50⟩. ⟨hal-01587116⟩
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Book sections

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Sébastien Boyaval. A Finite-Volume discretization of viscoelastic Saint-Venant equations for FENE-P fluids. Clément Cancès; Pascal Omnes. Finite Volumes for Complex Applications VIII – Hyperbolic, Elliptic and Parabolic Problems. FVCA 2017. Springer Proceedings in Mathematics & Statistics, 200, Springer, pp.163-170, 2017, Print ISBN : 978-3-319-57393-9 / online : 978-3-319-57394-6. ⟨10.1007/978-3-319-57394-6_18⟩. ⟨hal-01433712⟩
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Theses

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Boris Nectoux. Analyse spectrale et analyse semi-classique pour l’étude de la métastabilité en dynamique moléculaire. Chemo-informatique. Université Paris-Est, 2017. Français. ⟨NNT : 2017PESC1228⟩. ⟨tel-01749125⟩
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Preprints, Working Papers, …

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Sébastien Boyaval. Derivation and numerical approximation of hyperbolic viscoelastic flow systems: Saint-Venant 2D equations for Maxwell fluids. 2017. ⟨hal-01661269⟩
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Claude Le Bris, Frédéric Legoll, François Madiot. Stable approximation of the advection-diffusion equation using the invariant measure. 2017. ⟨hal-01367417⟩
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https://arxiv.org/pdf/1609.04777 BibTex

2016

Journal articles

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Gérôme Faure, Jean-Bernard Maillet, Julien Roussel, Gabriel Stoltz. Size consistency in smoothed dissipative particle dynamics. Physical Review E , 2016, 94, pp.043305. ⟨10.1103/PhysRevE.94.043305⟩. ⟨hal-01345009⟩
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https://arxiv.org/pdf/1607.03285 BibTex
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David Gontier, Salma Lahbabi. Convergence rates of supercell calculations in the reduced Hartree−Fock model. ESAIM: Mathematical Modelling and Numerical Analysis, 2016, 50 (5), pp.1403 – 1424. ⟨10.1051/m2an/2015084⟩. ⟨hal-01238623⟩
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https://arxiv.org/pdf/1507.00316 BibTex
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Basile Marchand, Ludovic Chamoin, Christian Rey. Real-time updating of structural mechanics models using Kalman filtering, modified Constitutive Relation Error and Proper
Generalized Decomposition. International Journal for Numerical Methods in Engineering, 2016, 107 (9), pp.786-810. ⟨10.1002/nme.5197⟩. ⟨hal-01241738⟩
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Stephane Redon, Gabriel Stoltz, Zofia Trstanova. Error Analysis of Modified Langevin Dynamics. Journal of Statistical Physics, 2016, 164 (4), pp.735-771. ⟨10.1007/s10955-016-1544-6⟩. ⟨hal-01263700⟩
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https://arxiv.org/pdf/1601.07411 BibTex
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Eric Cancès, David Gontier, Gabriel Stoltz. A mathematical analysis of the GW0 method for computing electronic excited state energies of molecules. Reviews in Mathematical Physics, 2016, 28 (4), pp.1650008. ⟨10.1142/S0129055X16500082⟩. ⟨hal-01160926⟩
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https://arxiv.org/pdf/1506.01737 BibTex
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Thomas Jourdan, Gabriel Stoltz, Frédéric Legoll, Laurent Monasse. An accurate scheme to solve cluster dynamics equations using a Fokker-Planck approach. Computer Physics Communications, 2016, 207, pp.170. ⟨10.1016/j.cpc.2016.06.001⟩. ⟨cea-01302986v2⟩
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Charles-Edouard Bréhier, Ludovic Goudenège, Loic Tudela. Central Limit Theorem for Adaptative Multilevel Splitting Estimators in an Idealized Setting. Springer Proceedings in Mathematics & Statistics, 2016, Monte Carlo and Quasi-Monte Carlo Methods: MCQMC, Leuven, Belgium, April 2014, 163, pp.245–260. ⟨10.1007/978-3-319-33507-0_10⟩. ⟨hal-01074155⟩
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Ivan Teo, Christopher G. Mayne, Klaus Schulten, Tony Lelièvre. Adaptive Multilevel Splitting Method for Molecular Dynamics Calculation of Benzamidine-Trypsin Dissociation Time. Journal of Chemical Theory and Computation, 2016, 12 (6), pp.2983 – 2989. ⟨10.1021/acs.jctc.6b00277⟩. ⟨hal-01389074⟩
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Tony Lelièvre, Gabriel Stoltz. Partial differential equations and stochastic methods in molecular dynamics. Acta Numerica, 2016, 25, pp.681-880. ⟨10.1017/S0962492916000039⟩. ⟨hal-01334088⟩
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Li Wang, Ludovic Chamoin, Pierre Ladevèze, Hongzhi Zhong. Computable upper and lower bounds on eigenfrequencies. Computer Methods in Applied Mechanics and Engineering, 2016, 302, pp.27-43. ⟨10.1016/j.cma.2016.01.002⟩. ⟨hal-01241742⟩
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Georgios A. Tritsaris, Sharmila N. Shirodkar, Efthimios Kaxiras, Paul Cazeaux, Mitchell Luskin, et al.. Perturbation theory for weakly coupled two-dimensional layers. Journal of Materials Research, 2016, 31 (7), pp.959-966. ⟨10.1557/jmr.2016.99⟩. ⟨hal-01435981⟩
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Eric Cancès, Geneviève Dusson, Yvon Maday, Benjamin Stamm, Martin Vohralík. A perturbation-method-based post-processing for the planewave discretization of Kohn–Sham models. Journal of Computational Physics, 2016, 307, pp.446-459. ⟨10.1016/j.jcp.2015.12.012⟩. ⟨hal-01140818v2⟩
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https://hal.sorbonne-universite.fr/hal-01140818/file/PerturbationDFT_revised.pdf BibTex
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Benjamin Stamm, Eric Cancès, Filippo Lipparini, Yvon Maday. A new discretization for the polarizable continuum model within the domain decomposition paradigm. The Journal of Chemical Physics, 2016, 144 (5), ⟨10.1063/1.4940136⟩. ⟨hal-01435973⟩
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Ahmed-Amine Homman, Jean-Bernard Maillet, Julien Roussel, Gabriel Stoltz. New parallelizable schemes for integrating the Dissipative Particle Dynamics with Energy Conservation. The Journal of Chemical Physics, 2016, 144 (2), pp.024112. ⟨10.1063/1.4937797⟩. ⟨hal-01180558⟩
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https://arxiv.org/pdf/1507.06643 BibTex
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François Bouchut, Sébastien Boyaval. Unified derivation of thin-layer reduced models for shallow free-surface gravity flows of viscous fluids
. European Journal of Mechanics – B/Fluids, 2016, 55 (1), pp.116-131. ⟨10.1016/j.euromechflu.2015.09.003⟩. ⟨hal-00833468v2⟩
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V Ehrlacher, C Ortner, Alexander Shapeev. Analysis of boundary conditions for crystal defect atomistic simulations. Archive for Rational Mechanics and Analysis, 2016, 222 (3), pp 1217-1268. ⟨10.1007/s00205-016-1019-6⟩. ⟨hal-01238637⟩
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https://hal.science/hal-01238637/file/1306.5334v3.pdf BibTex
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Fabien Casenave, Alexandre Ern, Tony Lelièvre. Variants of the Empirical Interpolation Method: Symmetric formulation, choice of norms and rectangular extension. Applied Mathematics Letters, 2016, 56, pp.23 – 28. ⟨10.1016/j.aml.2015.11.010⟩. ⟨hal-01186039⟩
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https://arxiv.org/pdf/1508.05330 BibTex
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Claude Le Bris, Frédéric Legoll, William Minvielle. Special Quasirandom Structures: a selection approach for stochastic homogenization. Monte Carlo Methods and Applications, 2016, 22 (1), pp.25-54. ⟨hal-01194480⟩
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https://arxiv.org/pdf/1509.01258 BibTex
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Andrew B. Duncan, Tony Lelièvre, Grigorios A. Pavliotis. Variance Reduction Using Nonreversible Langevin Samplers. Journal of Statistical Physics, 2016, 163 (3), pp.457 – 491. ⟨10.1007/s10955-016-1491-2⟩. ⟨hal-01164466⟩
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https://arxiv.org/pdf/1506.04934 BibTex
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Giacomo Di Gesù, Tony Lelièvre, Dorian Le Peutrec, Boris Nectoux. Jump Markov models and transition state theory: the quasi-stationary distribution approach. Faraday Discussions, 2016, 195 (9), pp.469 – 495. ⟨10.1039/C6FD00120C⟩. ⟨hal-01314233⟩
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https://arxiv.org/pdf/1605.02643 BibTex
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Karam Sab, Frédéric Legoll, Samuel Forest. Stress gradient elasticity theory : existence and uniqueness of solution. Journal of Elasticity, 2016, 123 (2), pp.179-201. ⟨10.1007/s10659-015-9554-1⟩. ⟨hal-01288563⟩
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Houssam Alrachid, Tony Lelièvre, Raafat Talhouk. Local and global solution for a nonlocal Fokker–Planck equation related to the adaptive biasing force process. Journal of Differential Equations, 2016, 260 (9), pp.7032 – 7058. ⟨10.1016/j.jde.2016.01.020⟩. ⟨hal-01244976⟩
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https://hal.science/hal-01244976/file/FP_arxiv.pdf BibTex
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Claude Le Bris, Frédéric Legoll, François Madiot. Stabilisation de problèmes non coercifs via une méthode numérique utilisant la mesure invariante (Stabilization of non-coercive problems using the invariant measure). Comptes Rendus. Mathématique, 2016, 354 (8), pp.799-803. ⟨hal-01348854⟩
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Xavier Blanc, Claude Le Bris, Frédéric Legoll. Some variance reduction methods for numerical stochastic homogenization. Philosophical Transactions of the Royal Society of London. A (1887–1895), 2016, 374 (2066), pp.20150168. ⟨10.1098/rsta.2015.0168⟩. ⟨hal-01196499⟩
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https://arxiv.org/pdf/1509.02389 BibTex
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Charles-Edouard Bréhier, Maxime Gazeau, Ludovic Goudenège, Tony Lelièvre, Mathias Rousset. Unbiasedness of some generalized adaptive multilevel splitting algorithms. The Annals of Applied Probability, 2016, 26 (6), pp.3559 – 3601. ⟨10.1214/16-AAP1185⟩. ⟨hal-01142704⟩
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Ignacio G. Tejada, Laurent Brochard, Tony Lelièvre, Gabriel Stoltz, Frédéric Legoll, et al.. Coupling a reactive potential with a harmonic approximation for atomistic simulations of material failure. Computer Methods in Applied Mechanics and Engineering, 2016, 305, pp.422 – 440. ⟨10.1016/j.cma.2016.03.011⟩. ⟨hal-01196505⟩
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https://arxiv.org/pdf/1509.02416 BibTex
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Adrien Le Coënt, Laurent Fribourg, Nicolas Markey, Florian de Vuyst, Ludovic Chamoin. Distributed Synthesis of State-Dependent Switching Control. Lecture Notes in Computer Science, 2016, Reachability Problems (RP 2016), 9899, pp.119-133. ⟨10.1007/978-3-319-45994-3_9⟩. ⟨hal-01295738⟩
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Eric Cancès, Nahia Mourad. Existence of a type of optimal norm-conserving pseudopotentials for Kohn–Sham models. Communications in Mathematical Sciences, 2016, 14 (5), pp.1315 – 1352. ⟨10.4310/CMS.2016.v14.n5.a6⟩. ⟨hal-01139375⟩
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Conference papers

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Ludovic Chamoin, Frédéric Legoll. Multiscale computations with MsFEM: a posteriori error estimation, adaptive strategy, and coupling with PGD model reduction. 8th International Conference on Multiscale Materials Modeling – MMM2016, Oct 2016, Dijon, France. ⟨hal-01583202⟩
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Sébastien Boyaval. Johnson-Segalman – Saint-Venant equations for viscoelastic shallow flows in the elastic limit. XVI International Conference on Hyperbolic Problems Theory, Numerics, Applications (Hyp2016), Aug 2016, Aachen, Germany. ⟨hal-01402628⟩
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Ludovic Chamoin, Frédéric Legoll. Certified multiscale computations based on MsFEM and PGD model reduction. 7th European Congress on Computational Methods in Applied Sciences and Engineering – ECCOMAS 2016, Jun 2016, Crete Island, Greece. ⟨hal-01583204⟩
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Florent Pled, Ludovic Chamoin, Pierre-Eric Allier, Pierre Ladevèze. On the control of PGD reduced-order approximations: error estimation and adaptivity. 7th European Congress on Computational Methods in Applied Sciences and Engineering (ECCOMAS 2016), Jun 2016, Hersonissos, Crete Island, Greece. ⟨hal-01306402⟩
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2015

Journal articles

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Claude Le Bris, Pierre Rouchon, Julien Roussel. Adaptive low-rank approximation and denoised Monte Carlo approach for high-dimensional Lindblad equations. Physical Review, 2015, 92 (6), pp.062126. ⟨10.1103/PhysRevA.92.062126⟩. ⟨hal-01252664⟩
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Charles-Edouard Bréhier, Tony Lelièvre, Mathias Rousset. Analysis of Adaptive Multilevel Splitting algorithms in an idealized case. ESAIM: Probability and Statistics, 2015, 19, ⟨10.1051/ps/2014029⟩. ⟨hal-00987297⟩
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Grégoire Ferré, Jean-Bernard Maillet, Gabriel Stoltz. Permutation-invariant distance between atomic configurations. The Journal of Chemical Physics, 2015, 143 (10), pp.104114. ⟨10.1063/1.4930541⟩. ⟨hal-01175794⟩
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https://arxiv.org/pdf/1507.02911 BibTex
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Gersende Fort, Benjamin Jourdain, Estelle Kuhn, Tony Lelièvre, Gabriel Stoltz. Convergence of the Wang-Landau algorithm. Mathematics of Computation, 2015, 84 (295), pp.2297-2327. ⟨10.1090/S0025-5718-2015-02952-4⟩. ⟨hal-01238595⟩
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Xavier Blanc, C Le Bris, Pierre Louis Lions. Local profiles for elliptic problems at different scales: defects in, and interfaces between periodic structures. Communications in Partial Differential Equations, 2015, ⟨10.1080/03605302.2015.1043464⟩. ⟨hal-01143193v2⟩
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Benjamin Jourdain, Tony Lelièvre, Błażej Miasojedow. Optimal scaling for the transient phase of the random walk Metropolis algorithm: The mean-field limit. The Annals of Applied Probability, 2015, 25 (4), ⟨10.1214/14-AAP1048⟩. ⟨hal-00748055⟩
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https://arxiv.org/pdf/1210.7639 BibTex
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Louis Lagardere, Filippo Lipparini, Etienne Polack, Benjamin Stamm, Eric Cancès, et al.. Scalable Evaluation of Polarization Energy and Associated Forces in Polarizable Molecular Dynamics: II. Towards Massively Parallel Computations using Smooth Particle Mesh Ewald. Journal of Chemical Theory and Computation, 2015, 11 (6), pp.2589-2599. ⟨10.1021/acs.jctc.5b00171⟩. ⟨hal-01223161⟩
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Max Fathi, Ahmed-Amine Homman, Gabriel Stoltz. Error analysis of the transport properties of Metropolized schemes. ESAIM: Proceedings and Surveys, 2015, 48, pp.341-363. ⟨10.1051/proc/201448016⟩. ⟨hal-00952768⟩
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https://arxiv.org/pdf/1402.6537 BibTex
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Houssam Alrachid, Virginie Ehrlacher, Alexis A. Marceau, Karim Tekkal. Statistical methods for critical scenarios in aeronautics . ESAIM: Proceedings and Surveys, 2015, 48, pp.262-275. ⟨10.1051/proc/201448012⟩. ⟨hal-01435972⟩
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Joubine Aghili, Sébastien Boyaval, Daniele Di Pietro. Hybridization of Mixed High-Order Methods on General Meshes and Application to the Stokes Equations. Computational Methods in Applied Mathematics, 2015, ⟨10.1515/cmam-2015-0004⟩. ⟨hal-01009723v2⟩
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Andrew J. Binder, Tony Lelièvre, Gideon Simpson. A generalized parallel replica dynamics. Journal of Computational Physics, 2015, 284, ⟨10.1016/j.jcp.2015.01.002⟩. ⟨hal-00983282⟩
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https://arxiv.org/pdf/1404.6191 BibTex
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Herbert Spohn, Gabriel Stoltz. Nonlinear Fluctuating Hydrodynamics in One Dimension: the Case of Two Conserved Fields. Journal of Statistical Physics, 2015, 160 (4), pp.861-884. ⟨10.1007/s10955-015-1214-0⟩. ⟨hal-01078720⟩
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https://arxiv.org/pdf/1410.7896 BibTex
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Xavier Blanc, Claude Le Bris, Pierre Louis Lions. Local profiles and elliptic problems at different scales with defects. Comptes Rendus. Mathématique, 2015, pp.203-208. ⟨10.1016/j.crma.2015.01.003⟩. ⟨hal-01143311⟩
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Benedict Leimkuhler, Charles Matthews, Gabriel Stoltz. The computation of averages from equilibrium and nonequilibrium Langevin molecular dynamics. IMA Journal of Numerical Analysis, 2015, 36, pp.13-79. ⟨10.1093/imanum/dru056⟩. ⟨hal-00854791⟩
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https://arxiv.org/pdf/1308.5814 BibTex
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Filippo Lipparini, Louis Lagardère, Christophe Raynaud, Benjamin Stamm, Eric Cancès, et al.. Polarizable Molecular Dynamics in a Polarizable Continuum Solvent. Journal of Chemical Theory and Computation, 2015, 11 (2), pp.623-634. ⟨10.1021/ct500998q⟩. ⟨hal-01114784⟩
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Emmanuel Audusse, Sébastien Boyaval, Nicole Goutal, Magali Jodeau, Philippe Ung. Numerical Simulation of the Dynamics of Sedimentary River Beds with a Stochastic Exner Equation. ESAIM: Proceedings and Surveys, 2015, 48, pp.321 – 340. ⟨10.1051/proc/201448015⟩. ⟨hal-01102335⟩
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Frédéric Legoll, William Minvielle, Amaël Obliger, Marielle Simon. A parameter identification problem in stochastic homogenization. ESAIM: Proceedings, 2015, 48, pp.190-214. ⟨10.1051/proc/201448008⟩. ⟨hal-00942730⟩
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https://arxiv.org/pdf/1402.0982 BibTex
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Jeffrey Comer, James C. Gumbart, Jérôme Hénin, Tony Lelièvre, Andrew Pohorille, et al.. The Adaptive Biasing Force Method: Everything You Always Wanted To Know but Were Afraid To Ask. Journal of Physical Chemistry B, 2015, 119 (3), pp.1129-1151. ⟨10.1021/jp506633n⟩. ⟨hal-01238593⟩
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Frédéric Legoll, William Minvielle. Variance reduction using antithetic variables for a nonlinear convex stochastic homogenization problem. Discrete and Continuous Dynamical Systems – Series S, 2015, 8 (1), pp.1-27. ⟨10.3934/dcdss.2015.8.1⟩. ⟨hal-00784187⟩
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https://arxiv.org/pdf/1302.0038 BibTex
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Houssam Alrachid, Tony Lelièvre. Long-time convergence of an adaptive biasing force method: Variance reduction by Helmholtz projection. SMAI Journal of Computational Mathematics, 2015, 1, pp.55 – 82. ⟨10.5802/smai-jcm.4⟩. ⟨hal-01151894⟩
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Eric Cancès, Virginie Ehrlacher, Frédéric Legoll, Benjamin Stamm. An embedded corrector problem to approximate the homogenized coefficients of an elliptic equation. Comptes Rendus. Mathématique, 2015, 353 (9), pp.801-806. ⟨10.1016/j.crma.2015.06.019⟩. ⟨hal-01100681⟩
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https://arxiv.org/pdf/1412.6347 BibTex
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Basile Marchand, Ludovic Chamoin, Christian Rey. Coupling modified constitutive relation error, model reduction, and Kalman filtering algorithms for real-time paramaters
identification. Journal of Physics: Conference Series, 2015, 657, pp.012007. ⟨10.1088/1742-6596/657/1/012007⟩. ⟨hal-01241747⟩
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Frédéric Legoll, William Minvielle. A control variate approach based on a defect-type theory for variance reduction in stochastic homogenization. Multiscale Modeling and Simulation: A SIAM Interdisciplinary Journal, 2015, 13 (2), pp.519-550. ⟨10.1137/140980120⟩. ⟨hal-01053459⟩
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https://arxiv.org/pdf/1407.8029 BibTex
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Adrien Le Coent, Florian de Vuyst, Christian Rey, Ludovic Chamoin, Laurent Fribourg. Guaranteed control of switched control systems using model order reduction and state-space bisection. Open Access Series in Informatics, 2015, 44, pp.33-47. ⟨10.4230/OASIcs.SynCoP.2015.33⟩. ⟨hal-01241746⟩
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Tony Lelièvre, Francis Nier. Low temperature asymptotics for Quasi-Stationary Distributions in a bounded domain. Analysis & PDE, 2015, 8 (3), pp.561-628. ⟨10.2140/apde.2015.8.561⟩. ⟨hal-00862624⟩
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https://arxiv.org/pdf/1309.3898 BibTex
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Yalchin Efendiev, Cornelia Kronsbein, Frédéric Legoll. Multilevel Monte Carlo approaches for numerical homogenization. Multiscale Modeling and Simulation: A SIAM Interdisciplinary Journal, 2015, 13 (4), pp.1107-1135. ⟨10.1137/130905836⟩. ⟨hal-00776287⟩
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https://arxiv.org/pdf/1301.2798 BibTex
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T. Lelièvre. Accelerated dynamics: Mathematical foundations and algorithmic improvements. The European Physical Journal. Special Topics, 2015, 224 (12), pp.2429 – 2444. ⟨10.1140/epjst/e2015-02420-1⟩. ⟨hal-01100917⟩
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Conference papers

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Frédéric Legoll, Ludovic Chamoin. A posteriori error estimation for multiscale computations based on MsFEM. Workshop on Multiscale Modeling and Analysis in Materials Science, Aug 2015, Shanghai, China. ⟨hal-01588726⟩
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Ludovic Chamoin, Frédéric Legoll, Claude Le Bris. Control of the multiscale finite element method using a posteriori error estimation and adaptive strategy. 13th National Congress on Computational Mechanics – USNCCM 13, Jul 2015, San Diego, United States. ⟨hal-01583245⟩
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Ludovic Chamoin, Frédéric Legoll, Claude Le Bris. A posteriori error estimation and adaptive strategy for multiscale computations based on MsFEM. 3rd ECCOMAS Young Investigators Conference – YIC GACM 2015, Jul 2015, Aachen, Germany. ⟨hal-01583243⟩
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Books

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Ludovic Chamoin, Pedro Diez (Dir.). Verification and validation for and with reduced order modeling. 2, 2015, Special Issue of Advanced Modeling and Simulation in Engineering Sciences. ⟨hal-01241728⟩
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Theses

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David Gontier. Mathematical contributions to electronic structure calculations. Mathematical Physics [math-ph]. Universite Paris Est, 2015. English. ⟨NNT : ⟩. ⟨tel-01238627⟩
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https://hal.science/tel-01238627/file/These_Gontier.pdf BibTex
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William Minvielle. Some problems related to statistical error in stochastic homogenization. Numerical Analysis [math.NA]. Université Paris-Est Marne la Vallée, 2015. English. ⟨NNT : ⟩. ⟨tel-01429837⟩
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Preprints, Working Papers, …

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Eric Cancès, L. Ridgway Scott. Van der Waals interactions between two-hydrogen atoms : the Slater-Kirkwood method revisited
. 2015. ⟨hal-01153387⟩
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2014

Journal articles

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David Gontier. Existence of minimizers for Kohn-Sham within the Local Spin Density Approximation. Nonlinearity, 2014, 28 (1), pp.57-76. ⟨10.1088/0951-7715/28/1/57⟩. ⟨hal-01089108⟩
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https://hal.science/hal-01089108/file/Art_ExistenceMin_LSDA_NonLinearity_LASTONE.pdf BibTex
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Filippo Lipparini, Giovanni Scalmani, Louis Lagardère, Benjamin Stamm, Eric Cancès, et al.. Quantum, classical, and hybrid QM/MM calculations in solution: General implementation of the ddCOSMO linear scaling strategy. The Journal of Chemical Physics, 2014, 141 (18), pp.184108. ⟨10.1063/1.4901304⟩. ⟨hal-01090954⟩
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R. Joubaud, G. Pavliotis, Gabriel Stoltz. Langevin dynamics with space-time periodic nonequilibrium forcing. Journal of Statistical Physics, 2014, 158 (1), pp.1-36. ⟨10.1007/s10955-014-1118-4⟩. ⟨hal-00957938⟩
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https://arxiv.org/pdf/1403.1883 BibTex
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Eric Cancès, Nahia Mourad. A mathematical perspective on density functional perturbation theory. Nonlinearity, 2014, 27 (9), pp.1999-2033. ⟨10.1088/0951-7715/27/9/1999⟩. ⟨hal-00952732v2⟩
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https://hal.science/hal-00952732/file/Cances_Mourad_revised_source.pdf BibTex
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Filippo Lipparini, Louis Lagardère, Benjamin Stamm, Eric Cancès, Michael Schnieders, et al.. Scalable Evaluation of Polarization Energy and Associated Forces in Polarizable Molecular Dynamics: I. Toward Massively Parallel Direct Space Computations. Journal of Chemical Theory and Computation, 2014, 10 (4), pp.1638-1651. ⟨10.1021/ct401096t⟩. ⟨hal-01090942⟩
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Gerome Faure, Jean-Bernard Maillet, Gabriel Stoltz. Local density dependent potential for compressible mesoparticles. The Journal of Chemical Physics, 2014, 140 (11), pp.114105. ⟨10.1063/1.4868547⟩. ⟨hal-00870895⟩
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https://arxiv.org/pdf/1310.1288 BibTex
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Lingling Cao, Gabriel Stoltz, Tony Lelièvre, Mihai-Cosmin Marinica, Manuel Athènes. Free energy calculations from adaptive molecular dynamics simulations with adiabatic reweighting. The Journal of Chemical Physics, 2014, 140 (12), pp. 129903 ⟨10.1063/1.4866811⟩. ⟨hal-00870892⟩
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https://arxiv.org/pdf/1310.1300 BibTex
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Filippo Lipparini, Louis Lagardère, Giovanni Scalmani, Benjamin Stamm, Eric Cancès, et al.. Quantum Calculations in Solution for Large to Very Large Molecules: A New Linear Scaling QM/Continuum Approach. Journal of Physical Chemistry Letters, 2014, 5, pp.953-958. ⟨10.1021/jz5002506⟩. ⟨hal-00956401⟩
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Ahmed-Amine Homman, Emeric Bourasseau, Gabriel Stoltz, Patrice Malfreyt, Loic Strafella, et al.. Surface tension of spherical drops from surface of tension. The Journal of Chemical Physics, 2014, 140 (3), pp.034110. ⟨10.1063/1.4862149⟩. ⟨hal-00932843⟩
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https://hal.science/hal-00932843/file/Goufi_al_JCP.pdf BibTex
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David Benoit, Claude Le Bris, Tony Lelièvre. Macroscopic Limit of a One-Dimensional Model for Aging Fluids. Multiscale Modeling and Simulation: A SIAM Interdisciplinary Journal, 2014, 12 (3), pp.1335 – 1378. ⟨10.1137/13094133X⟩. ⟨hal-00873577⟩
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https://arxiv.org/pdf/1310.3935 BibTex
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Gersende Fort, Benjamin Jourdain, Estelle Kuhn, Tony Lelièvre, Gabriel Stoltz. Efficiency of the Wang-Landau Algorithm: A Simple Test Case. Applied Mathematics Research eXpress, 2014, 2014 (2), pp.275-311. ⟨10.1093/amrx/abu003⟩. ⟨hal-00721886⟩
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Sébastien Boyaval. A new model for shallow viscoelastic free-surface flows forced by gravity on rough inclined bottom. ESAIM: Proceedings, 2014, 45, pp.108 – 117. ⟨hal-01077067⟩
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https://enpc.hal.science/hal-01077067/file/proc144511.pdf BibTex
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Fabien Casenave, Alexandre Ern, Tony Lelièvre. A nonintrusive reduced basis method applied to aeroacoustic simulations. Advances in Computational Mathematics, 2014, 41 (5), pp.961 – 986. ⟨10.1007/s10444-014-9365-0⟩. ⟨hal-00934641⟩
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https://arxiv.org/pdf/1401.3684 BibTex
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Benjamin Jourdain, Tony Lelièvre, Błażej Miasojedow. Optimal scaling for the transient phase of Metropolis Hastings algorithms: the longtime behavior. Bernoulli, 2014, 20 (4), pp.1930-1978. ⟨hal-00768855⟩
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https://arxiv.org/pdf/1212.5517 BibTex
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Claude Le Bris, Frédéric Legoll, Alexei Lozinski. An MsFEM type approach for perforated domains. Multiscale Modeling and Simulation: A SIAM Interdisciplinary Journal, 2014, 12 (3), pp.1046-1077. ⟨10.1137/130927826⟩. ⟨hal-00841308⟩
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https://arxiv.org/pdf/1307.0876 BibTex
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Claude Le Bris, Frédéric Legoll, F. Thomines. Multiscale Finite Element approach for “weakly” random problems and related issues. ESAIM: Mathematical Modelling and Numerical Analysis, 2014, 48 (3), pp.815-858. ⟨10.1051/m2an/2013122⟩. ⟨hal-00639349⟩
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https://arxiv.org/pdf/1111.1524 BibTex
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Eric Cancès, Virginie Ehrlacher, Yvon Maday. Non-consistent approximations of self-adjoint eigenproblems: Application to the supercell method. Numerische Mathematik, 2014, 128 (4), pp 663-706. ⟨10.1007/s00211-014-0626-0⟩. ⟨hal-00694017⟩
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https://arxiv.org/pdf/1205.0331 BibTex
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David Aristoff, Tony Lelièvre. Mathematical Analysis of Temperature Accelerated Dynamics. Multiscale Modeling and Simulation: A SIAM Interdisciplinary Journal, 2014, 12 (1), pp.290-317. ⟨10.1137/130923063⟩. ⟨hal-00827263⟩
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https://arxiv.org/pdf/1305.6569 BibTex
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Eric Cancès, Geneviève Dusson, Yvon Maday, Benjamin Stamm, Martin Vohralík. A perturbation-method-based a posteriori estimator for the planewave discretization of nonlinear Schrödinger equations. Comptes Rendus. Mathématique, 2014, 352 (11), pp.941-946. ⟨10.1016/j.crma.2014.09.014⟩. ⟨hal-00994568⟩
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David Aristoff, Tony Lelièvre, Gideon Simpson. The parallel replica method for simulating long trajectories of Markov chains. Applied Mathematics Research eXpress, 2014, 2, pp.332-352. ⟨10.1093/amrx/abu005⟩. ⟨hal-00934516⟩
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https://arxiv.org/pdf/1401.4500 BibTex
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Fabien Casenave, Alexandre Ern, Tony Lelièvre. Accurate and online-efficient evaluation of the a posteriori error bound in the reduced basis method. ESAIM: Mathematical Modelling and Numerical Analysis, 2014, 48 (1), pp.207-229. ⟨10.1051/m2an/2013097⟩. ⟨hal-00761735⟩
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https://arxiv.org/pdf/1212.0970 BibTex
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Virginie Ehrlacher. Convergence results on greedy algorithms for high-dimensional eigenvalue problems. ESAIM: Proceedings and Surveys, 2014, 45, pp.148 – 157. ⟨10.1051/proc/201445015⟩. ⟨hal-01435976⟩
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https://hal.science/hal-01435976/file/proc144515.pdf BibTex
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Eric Cancès, Virginie Ehrlacher, Tony Lelièvre. Greedy Algorithms for High-Dimensional Eigenvalue Problems. Constructive Approximation, 2014, 40 (3), pp.387 – 423. ⟨10.1007/s00365-014-9266-y⟩. ⟨hal-00809855⟩
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https://arxiv.org/pdf/1304.2631 BibTex
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Frédéric Legoll, Florian Thomines. On a variant of random homogenization theory: convergence of the residual process and approximation of the homogenized coefficients. ESAIM: Mathematical Modelling and Numerical Analysis, 2014, 48 (2), pp.347-386. ⟨10.1051/m2an/2013111⟩. ⟨hal-00755230⟩
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https://arxiv.org/pdf/1211.4252 BibTex
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Nicolas James, Alexandre Caboussat, Sébastien Boyaval, M. Picasso. Numerical simulation of 3D free surface flows, with multipleincompressible immiscible phases. Applications to impulse waves. International Journal for Numerical Methods in Fluids, 2014, pp.00:1-24. ⟨10.1002/fld.3967⟩. ⟨hal-01074886⟩
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Conference papers

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Ignacio G Tejada, Laurent Brochard, Gabriel Stoltz, Frédéric Legoll, Tony Lelièvre, et al.. Combining a reactive potential with a harmonic approximation for molecular dynamics simulation of failure: construction of a reduced potential. 3rd International Conference on Mathematical Modeling in Physical Sciences (IC-MSQUARE), Aug 2014, Madrid, Spain. pp.012041, ⟨10.1088/1742-6596/574/1/012041⟩. ⟨hal-01095102⟩
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Habilitation à diriger des recherches

ref_biblio
Mathias Rousset. Probability in computational physics and biology: some mathematical contributions. Probability [math.PR]. Université Paris-Est, 2014. ⟨tel-01435978⟩
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https://theses.hal.science/tel-01435978/file/hdr.pdf BibTex

Preprints, Working Papers, …

ref_biblio
Mathias Rousset. A $N$-uniform quantitative Tanaka’s theorem for the conservative Kac’s $N$-particle system with Maxwell molecules.. 2014. ⟨hal-01020012v2⟩
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Sébastien Brisard, Frédéric Legoll. Periodic homogenization using the Lippmann–Schwinger formalism. 2014. ⟨hal-01080251⟩
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https://arxiv.org/pdf/1411.0330 BibTex
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Houssam Alrachid, Virginie Ehrlacher, Alexis Marceau, Karim Tekkal. Statistical methods for critical scenarios in aeronautics. 2014. ⟨hal-01061369⟩
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https://arxiv.org/pdf/1409.1446 BibTex
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Charles-Edouard Bréhier. A short introduction to Stochastic PDEs. 2014. ⟨hal-00973887v2⟩
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https://hal.science/hal-00973887/file/IntroSPDE.pdf BibTex

2013

Journal articles

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Matthew Dobson, Frédéric Legoll, Tony Lelièvre, Gabriel Stoltz. Derivation of Langevin Dynamics in a nonzero Background Flow Field. ESAIM: Mathematical Modelling and Numerical Analysis, 2013, 47 (6), pp.1583-1626. ⟨10.1051/m2an/2013077⟩. ⟨hal-00680278⟩
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https://arxiv.org/pdf/1203.3773 BibTex
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Eric Cancès, Salma Lahbabi, Mathieu Lewin. Mean-field models for disordered crystals. Journal de Mathématiques Pures et Appliquées, 2013, 100 (2), pp.241-274. ⟨hal-00675594⟩
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David Benoit, Lingbing He, Claude Le Bris, Tony Lelièvre. Mathematical analysis of a one-dimensional model for an aging fluid. Mathematical Models and Methods in Applied Sciences, 2013, pp.1561-1602. ⟨10.1142/S0218202513500164⟩. ⟨hal-00676678⟩
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https://arxiv.org/pdf/1203.0928 BibTex
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Filippo Lipparini, Yvon Maday, Benjamin Stamm, Eric Cancès, Benedetta Mennucci. Fast Domain Decomposition Algorithm for Continuum Solvation Models: Energy and First Derivatives. Journal of Chemical Theory and Computation, 2013, 9, pp.3637-3648. ⟨10.1021/ct400280b⟩. ⟨hal-00956397⟩
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Claude Le Bris, Pierre Rouchon. Low-rank numerical approximations for high-dimensional Lindblad equations. Physical Review A : Atomic, molecular, and optical physics [1990-2015], 2013, 87 (2), pp.022125. ⟨10.1103/PhysRevA.87.022125⟩. ⟨hal-00941530⟩
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https://arxiv.org/pdf/1207.4580 BibTex
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François Bouchut, Sébastien Boyaval. A new model for shallow viscoelastic fluids. Mathematical Models and Methods in Applied Sciences, 2013, 23 (8), pp.1479-1526. ⟨10.1142/S0218202513500140⟩. ⟨hal-00628651v2⟩
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Ismaila Dabo, Andrea Ferretti, Cheol-Hwan Park, Nicolas Poilvert, Yanli Li, et al.. Donor and acceptor levels of organic photovoltaic compounds from first principles. Physical Chemistry Chemical Physics, 2013, 15, pp.685-695. ⟨10.1039/C2CP43491A⟩. ⟨hal-00749316⟩
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https://arxiv.org/pdf/1210.7973 BibTex
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Tony Lelièvre, Francis Nier, Grigorios A. Pavliotis. Optimal non-reversible linear drift for the convergence to equilibrium of a diffusion. Journal of Statistical Physics, 2013, 152 (2), pp.237-274. ⟨10.1007/s10955-013-0769-x⟩. ⟨hal-00761688⟩
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https://arxiv.org/pdf/1212.0876 BibTex
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Claude Le Bris, Frédéric Legoll, Alexei Lozinski. MsFEM à la Crouzeix-Raviart for Highly Oscillatory Elliptic Problems. Chinese Annals of Mathematics – Series B, 2013, 34 (1), pp.113-138. ⟨10.1007/s11401-012-0755-7⟩. ⟨hal-00789102⟩
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Frédéric Legoll, Tony Lelièvre, Giovanni Samaey. A micro-macro parareal algorithm: application to singularly perturbed ordinary differential equations. SIAM Journal on Scientific Computing, 2013, 35 (4), pp.A1951-A1986. ⟨10.1137/120872681⟩. ⟨hal-00691939⟩
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https://arxiv.org/pdf/1204.5926 BibTex
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Frédéric Cérou, Arnaud Guyader, Tony Lelièvre, Florent Malrieu. On the length of one-dimensional reactive paths. ALEA : Latin American Journal of Probability and Mathematical Statistics, 2013, 10 (1), pp.359-389. ⟨hal-00704704⟩
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https://arxiv.org/pdf/1206.0949 BibTex
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Xavier Blanc, Frédéric Legoll, Arnaud Anantharaman. Asymptotic Behavior of Green Functions of Divergence form Operators with Periodic Coefficients. Applied Mathematics Research eXpress, 2013, 2013, pp.79 – 101. ⟨10.1093/amrx/abs013⟩. ⟨hal-01079280⟩
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https://hal.sorbonne-universite.fr/hal-01079280/file/blanc_legoll_anantharaman_AMRX_2013.pdf BibTex
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Xiaoying Dai, Claude Le Bris, Frédéric Legoll, Yvon Maday. Symmetric parareal algorithms for Hamiltonian systems. ESAIM: Mathematical Modelling and Numerical Analysis, 2013, 47 (3), pp.717-742. ⟨10.1051/m2an/2012046⟩. ⟨hal-00541166⟩
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https://arxiv.org/pdf/1011.6222 BibTex
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Eric Cancès, Virginie Ehrlacher, Tony Lelièvre. Greedy algorithms for high-dimensional non-symmetric linear problems. ESAIM: Proceedings and Surveys, 2013, CANUM 2012, 41e Congrès National d’Analyse Numérique 41, pp.95 – 131. ⟨10.1051/proc/201341005⟩. ⟨hal-00745611⟩
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https://arxiv.org/pdf/1210.6688 BibTex
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Salma Lahbabi. The Reduced Hartree-Fock Model for Short-Range Quantum Crystals with Nonlocal Defects. Annales Henri Poincaré, 2013, pp.1-50. ⟨10.1007/s00023-013-0283-3⟩. ⟨hal-00797094⟩
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https://hal.science/hal-00797094/file/article_5_Mars_12.pdf BibTex
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Mathias Rousset, Giovanni Samaey. Simulating individual-based models of bacterial chemotaxis with asymptotic variance reduction. Mathematical Models and Methods in Applied Sciences, 2013, 23 (12), pp.2155 – 2191. ⟨10.1142/S0218202513500292⟩. ⟨hal-00643324⟩
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https://inria.hal.science/hal-00643324/file/variance.pdf BibTex
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Eric Cancès, Yvon Maday, Benjamin Stamm. Domain decomposition for implicit solvation models. The Journal of Chemical Physics, 2013, 139, pp.054111. ⟨10.1063/1.4816767⟩. ⟨hal-00916139⟩
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https://hal.science/hal-00916139/file/cances_maday_stamm_DD_COSMO.pdf BibTex
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Ellad Tadmor, Frédéric Legoll, W. Kim, Laurent Dupuy, Ron Miller. Finite-Temperature Quasi-Continuum. Applied Mechanics Reviews, 2013, 65 (1), pp.010803. ⟨10.1115/1.4023013⟩. ⟨hal-00849048⟩
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Sébastien Boyaval, M. Picasso. A posteriori analysis of Chorin-Temam scheme for Stokes equations. Comptes Rendus. Mathématique, 2013, 351 (23-24), pp.931-936. ⟨10.1016/j.crma.2013.10.026⟩. ⟨hal-00876069⟩
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https://enpc.hal.science/hal-00876069/file/boyaval-picasso-final.pdf BibTex
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Xavier Blanc, Frédéric Legoll. A numerical strategy for coarse-graining two-dimensional atomistic models at finite temperature: the membrane case. Computational Materials Science, 2013, 66, pp.84-95. ⟨10.1016/j.commatsci.2012.04.045⟩. ⟨hal-00627294⟩
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https://arxiv.org/pdf/1109.5978 BibTex
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Eric Cancès, Claude Le Bris. Mathematical modeling of point defects in materials science. Mathematical Models and Methods in Applied Sciences, 2013, 23 (10), pp.1795. ⟨10.1142/S0218202513500528⟩. ⟨hal-00916157⟩
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https://hal.science/hal-00916157/file/cances_lebris_2013.pdf BibTex
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Nicola Marzari, Oliviero Andreussi, Ismaila Dabo, Celine Dupont, N. Bonnet. Towards first-principles electrochemistry. Abstracts of Papers of the American Chemical Society, 2013, 245, pp.272-ENFL. ⟨hal-00964519⟩
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Claude Le Bris, Frédéric Legoll, Kun Li. Approximation grossière d’un problème elliptique à coefficients hautement oscillants (Coarse approximation of an elliptic problem with highly oscillatory coefficients). Comptes Rendus. Mathématique, 2013, 351 (7-8), pp.265-270. ⟨10.1016/j.crma.2013.04.008⟩. ⟨hal-00834895⟩
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Mathias Rousset, Giovanni Samaey. Individual-based models for bacterial chemotaxis in the diffusion asymptotics. Mathematical Models and Methods in Applied Sciences, 2013, 23 (11), pp.2005 – 2037. ⟨10.1142/S0218202513500243⟩. ⟨inria-00425065v2⟩
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https://inria.hal.science/inria-00425065/file/limits.pdf BibTex
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Salma Lahbabi, Frédéric Legoll. Effective dynamics for a kinetic Monte-Carlo model with slow and fast time scales. Journal of Statistical Physics, 2013, 153 (6), pp.931-966. ⟨10.1007/s10955-013-0877-7⟩. ⟨hal-00772489⟩
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https://arxiv.org/pdf/1301.0266 BibTex
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Gérard Ben Arous, Yueyun Hu, Stefano Olla, Ofer Zeitouni. Einstein relation for biased random walk on Galton–Watson trees. Annales de l’Institut Henri Poincaré (B) Probabilités et Statistiques, 2013, 49 (3), pp.698-721. ⟨10.1214/12-AIHP486⟩. ⟨hal-00658664⟩
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Matthew Dobson, Claude Le Bris, Frédéric Legoll. Symplectic schemes for highly oscillatory Hamiltonian systems: the homogenization approach beyond the constant frequency case. IMA Journal of Numerical Analysis, 2013, 33 (1), pp.30-56. ⟨10.1093/imanum/drs005⟩. ⟨hal-00524814⟩
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https://arxiv.org/pdf/1008.1030 BibTex

Conference papers

ref_biblio
Matthew Dobson, Frédéric Legoll, Tony Lelièvre, Gabriel Stoltz. Une équation de Langevin pour la simulation à l’échelle atomistique de fluides hors-équilibre. 11e colloque national en calcul des structures, CSMA, May 2013, Giens, France. ⟨hal-01722086⟩
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https://hal.science/hal-01722086/file/a_531HTWLO.pdf BibTex

Book sections

ref_biblio
T Lelièvre. Two Mathematical Tools to Analyze Metastable Stochastic Processes. Cangiani, A and Davidchack, R.L and Georgoulis, E and Gorban, A and Levesley, J and Tretyakov, M.V. Numerical Mathematics and Advanced Applications 2011, Springer, pp.791-810, 2013. ⟨hal-00964985⟩
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Poster communications

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Laurent Charpin, Florian Thomines, Alain Ehrlacher. Comparison of Homogenization Schemes to Periodic and Random Simulations. Netherlands. 2012. ⟨hal-00843902⟩
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https://enpc.hal.science/hal-00843902/file/poster_Euromech.pdf BibTex

Theses

ref_biblio
José Arturo Infante Acevedo. Numerical methods and models in market risk and financial valuations Area. Analysis of PDEs [math.AP]. Université Paris-Est, 2013. English. ⟨NNT : ⟩. ⟨tel-00937131⟩
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https://theses.hal.science/tel-00937131/file/these_envoi.pdf BibTex
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Salma Lahbabi. Mathematical study of quantum and classical models for random materials in the atomic scale. Mathematical Physics [math-ph]. Université de Cergy Pontoise, 2013. English. ⟨NNT : ⟩. ⟨tel-00873213⟩
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https://theses.hal.science/tel-00873213/file/Thesis.pdf BibTex

Preprints, Working Papers, …

ref_biblio
Mathias Rousset. Scalable and Quasi-Contractive Markov Coupling of Maxwell Collision. 2013. ⟨hal-00915495v3⟩
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https://hal.science/hal-00915495/file/paper.pdf BibTex
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Fabien Casenave, Alexandre Ern, Tony Lelièvre, Guillaume Sylvand. A nonintrusive method to approximate linear systems with nonlinear parameter dependence. 2013. ⟨hal-00845822⟩
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https://arxiv.org/pdf/1307.4330 BibTex

2012

Journal articles

ref_biblio
Stefano Olla, Makiko Sasada. Macroscopic energy diffusion for a chain of anharmonic oscillators. Probability Theory and Related Fields, 2012, 157 (3-4), pp.721-775. ⟨10.1007/s00440-012-0469-5⟩. ⟨hal-00626266v3⟩
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https://hal.science/hal-00626266/file/osa241012s.pdf BibTex
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Burak Himmetoglu, Alex Marchenko, Ismaila Dabo, Matteo Cococcioni. Role of electronic localization in the phosphorescence of iridium sensitizing dyes. The Journal of Chemical Physics, 2012, 137 (15), pp.154309. ⟨10.1063/1.4757286⟩. ⟨hal-00743564⟩
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https://arxiv.org/pdf/1209.3703 BibTex
ref_biblio
Sébastien Boyaval. A fast Monte-Carlo method with a Reduced Basis of Control Variates applied to Uncertainty Propagation and Bayesian Estimation. Computer Methods in Applied Mechanics and Engineering, 2012, 241-244, pp.190-205. ⟨10.1016/j.cma.2012.05.003⟩. ⟨hal-00666264⟩
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https://enpc.hal.science/hal-00666264/file/bayesian.pdf BibTex
ref_biblio
Ismaila Dabo. Resilience of gas-phase anharmonicity in the vibrational response of adsorbed carbon monoxide and breakdown under electrical conditions. Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2012, 86, pp.035139. ⟨10.1103/PhysRevB.86.035139⟩. ⟨hal-00717145⟩
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https://arxiv.org/pdf/1207.2684 BibTex
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Marc Blanchard, Guillaume Morin, Michele Lazzeri, Etienne Balan, Ismaila Dabo. First-principles simulation of arsenate adsorption on the (11̄2) surface of hematite. Geochimica et Cosmochimica Acta, 2012, 86, pp.182. ⟨hal-00745480⟩
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Eric Cancès, Rachida Chakir, Yvon Maday. Numerical analysis of the planewave discretization of some orbital-free and Kohn-Sham models. ESAIM: Mathematical Modelling and Numerical Analysis, 2012, 46 (02), pp.341-388. ⟨10.1051/m2an/2011038⟩. ⟨hal-00471938⟩
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https://hal.science/hal-00471938/file/R10017.pdf BibTex
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Oliviero Andreussi, Ismaila Dabo, Nicola Marzari. Revised self-consistent continuum solvation in electronic-structure calculations. The Journal of Chemical Physics, 2012, 136, pp.064102. ⟨10.1063/1.3676407⟩. ⟨hal-00655013⟩
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https://arxiv.org/pdf/1112.5332 BibTex
ref_biblio
Claude Le Bris, Florian Thomines. A reduced basis approach for some weakly stochastic multiscale problems. Chinese Annals of Mathematics – Series B, 2012, 33 (5), pp.657-672. ⟨10.1007/s11401-012-0736-x⟩. ⟨hal-01157372⟩
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Nicolas Chopin, Tony Lelièvre, Gabriel Stoltz. Free Energy Methods for Bayesian Inference: Efficient Exploration of Univariate Gaussian Mixture Posteriors. Statistics and Computing, 2012, 22 (4), pp.897-916. ⟨10.1007/s11222-011-9257-9⟩. ⟨hal-00460914⟩
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https://arxiv.org/pdf/1003.0428 BibTex
ref_biblio
Claude Le Bris, Frédéric Legoll, Florian Thomines. Rate of convergence of a two-scale expansion for some “weakly” stochastic homogenization problems. Asymptotic Analysis, 2012, 80 (3-4), pp.237-267. ⟨hal-00637493⟩
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https://arxiv.org/pdf/1110.5206 BibTex
ref_biblio
Arnaud Anantharaman, Claude Le Bris. Elements of mathematical foundations for a numerical approach for weakly random homogenization problems. Communications in Computational Physics, 2012, 11 (4), pp.1103-1143. ⟨10.4208/cicp.030610.010411s⟩. ⟨hal-00487762⟩
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https://arxiv.org/pdf/1005.3922 BibTex
ref_biblio
Xavier Blanc, Ronan Costaouec, Claude Le Bris, Frédéric Legoll. Variance reduction in stochastic homogenization using antithetic variables. Markov Processes And Related Fields, 2012, 18 (1), pp.31-66. ⟨hal-00794038⟩
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ref_biblio
Cedric Bernardin, Gabriel Stoltz. Anomalous diffusion for a class of systems with two conserved quantities. Nonlinearity, 2012, 25, pp.1099-1133. ⟨10.1088/0951-7715/25/4/1099⟩. ⟨ensl-00909792⟩
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https://ens-lyon.hal.science/ensl-00909792/file/bernardin_stoltz_thermal-01-11-11C.pdf BibTex

Book sections

ref_biblio
Jean-Frédéric Gerbeau, Claude Le Bris, Tony Lelièvre. Modelling the instabilities in aluminum reduction cells. Lery, T. and Primicerio, M. and Esteban, M.J. and Fontes, M. and Maday, Y. and Mehrmann, V. and Quadros, G. and Schilders, W. and Schuppert, A. and Tewkesbury, H. European success stories in industrial mathematics, Springer, 2012, 978-3-642-23848-2. ⟨hal-00860246⟩
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ref_biblio
Xavier Blanc, Ronan Costaouec, Claude Le Bris, Frédéric Legoll. Variance reduction in stochastic homogenization: the technique of antithetic variables. Numerical Analysis and Multiscale Computations, Springer-Verlag, pp.vol. 82, 47-70, 2012, Lecture Notes in Computational Science and Engineering, ⟨10.1007/978-3-642-21943-6_3⟩. ⟨hal-00626012⟩
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Frédéric Legoll, Tony Lelièvre. Some remarks on free energy and coarse-graining. Engquist, Björn; Runborg, Olof; Tsai, Yen-Hsi R. (Eds.). Numerical analysis and multiscale computations, Springer, 420 p., 2012, Series: Lecture Notes in Computational Science and Engineering, Vol. 82. ⟨hal-00511221⟩
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https://arxiv.org/pdf/1008.3792 BibTex

Habilitation à diriger des recherches

ref_biblio
Gabriel Stoltz. Simulation moléculaire : Problèmes dynamiques et hors d’équilibre. Analyse numérique [math.NA]. Université Paris-Est, 2012. ⟨tel-00709965⟩
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https://theses.hal.science/tel-00709965/file/hdr.pdf BibTex

Preprints, Working Papers, …

ref_biblio
Tony Lelièvre. Two mathematical tools to analyze metastable stochastic processes. 2012. ⟨hal-00661385⟩
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https://arxiv.org/pdf/1201.3775 BibTex

2011

Journal articles

ref_biblio
Alessandra Iacobucci, Frédéric Legoll, Stefano Olla, Gabriel Stoltz. Negative thermal conductivity of chains of rotors with mechanical forcing. Physical Review E : Statistical, Nonlinear, and Soft Matter Physics, 2011, 84, pp.061108. ⟨10.1103/PhysRevE.84.061108⟩. ⟨hal-00608036⟩
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https://arxiv.org/pdf/1107.1766 BibTex
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Carlangelo Liverani, Stefano Olla. Toward the Fourier law for a weakly interacting anharmonic crystal. Journal of the American Mathematical Society, 2011, 25 (2012), pp.555-583. ⟨10.1090/S0894-0347-2011-00724-8⟩. ⟨hal-00492016⟩
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https://hal.science/hal-00492016/file/wf-50c.pdf BibTex
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Ismaila Dabo, Boris Kozinsky, Nicholas E. Singh-Miller, Nicola Marzari. Erratum: Electrostatics in periodic boundary conditions and real-space corrections [Phys. Rev. B 77, 115139 (2008)]. Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2011, 84 (15), 2 p. ⟨10.1103/PhysRevB.84.159910⟩. ⟨hal-00654580⟩
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Cedric Bernardin, Stefano Olla. Transport Properties of a Chain of Anharmonic Oscillators with random flip of velocities. Journal of Statistical Physics, 2011, 145 (5), pp.1224-1255. ⟨10.1007/s10955-011-0385-6⟩. ⟨ensl-00589672v2⟩
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https://ens-lyon.hal.science/ensl-00589672/file/frigo23082011C.pdf BibTex
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Alexandre Ern, Rémi Joubaud, Tony Lelièvre. Numerical study of a thin liquid film flowing down an inclined wavy plane. Physica D: Nonlinear Phenomena, 2011, 240 (21), pp.1714-1723. ⟨10.1016/j.physd.2011.07.007⟩. ⟨hal-00533000v2⟩
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https://hal.science/hal-00533000/file/paperR.pdf BibTex
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Giovanni Samaey, Tony Lelièvre, Vincent Legat. A numerical closure approach for kinetic models of polymeric fluids: Exploring closure relations for FENE dumbbells. Computers and Fluids, 2011, 43 (1), pp.119-133. ⟨10.1016/j.compfluid.2010.06.023⟩. ⟨hal-00654570⟩
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https://arxiv.org/pdf/1005.5677 BibTex
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Alexandre Caboussat, Sébastien Boyaval, Alexandre Masserey. On the Modeling and Simulation of Non-Hydrostatic Dam Break Flows. Computing and Visualization in Science, 2011, 14 (8), pp.401-417. ⟨10.1007/s00791-013-0190-7⟩. ⟨hal-00808087⟩
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https://hal.science/hal-00808087/file/CabBoyMas.pdf BibTex
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Arnaud Anantharaman, Claude Le Bris. A numerical approach related to defect-type theories for some weakly random problems in homogenization. Multiscale Modeling and Simulation: A SIAM Interdisciplinary Journal, 2011, 9 (2), pp.513-544. ⟨10.1137/10079639X⟩. ⟨hal-00487759⟩
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https://arxiv.org/pdf/1005.3910 BibTex
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Emeric Bourasseau, Jean-Bernard Maillet, Nicolas Desbiens, Gabriel Stoltz. Microscopic calculations of Hugoniot curves of neat TATB and of its detonation products. Journal of Physical Chemistry A, 2011, 115 (39), pp.10729-10737. ⟨10.1021/jp2047739⟩. ⟨hal-00595191⟩
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https://arxiv.org/pdf/1105.4522 BibTex
ref_biblio
John W. Barrett, Sébastien Boyaval. Existence and approximation of a (regularized) Oldroyd-B model. Mathematical Models and Methods in Applied Sciences, 2011, 21 (9), pp.1783-1837. ⟨10.1142/S0218202511005581⟩. ⟨hal-00409594⟩
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https://arxiv.org/pdf/0907.4066 BibTex
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Yanli Li, Ismaila Dabo. Electronic levels and electrical response of periodic molecular structures from plane-wave orbital-dependent calculations. Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2011, 84 (15), 11 p. ⟨10.1103/PhysRevB.84.155127⟩. ⟨hal-00608200⟩
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https://arxiv.org/pdf/1107.2047 BibTex
ref_biblio
Eric Cancès, Virginie Ehrlacher, Tony Lelièvre. Convergence of a greedy algorithm for high-dimensional convex nonlinear problems. Mathematical Models and Methods in Applied Sciences, 2011, 21 (12), pp.2433-2467. ⟨10.1142/S0218202511005799⟩. ⟨hal-00469622⟩
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https://arxiv.org/pdf/1004.0095 BibTex
ref_biblio
Chris Chipot, Tony Lelièvre. Enhanced sampling of multidimensional free-energy landscapes using adaptive biasing forces. SIAM Journal on Applied Mathematics, 2011, 71 (5), pp.1673-1695. ⟨10.1137/10080600X⟩. ⟨hal-00510981⟩
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https://arxiv.org/pdf/1008.3457 BibTex
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Frédéric Cérou, Arnaud Guyader, Tony Lelièvre, David Pommier. A multiple replica approach to simulate reactive trajectories. The Journal of Chemical Physics, 2011, 134 (5), 054108 (16 p.). ⟨10.1063/1.3518708⟩. ⟨hal-00506047⟩
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https://arxiv.org/pdf/1007.4481 BibTex
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Eric Cancès, Virginie Ehrlacher. Local defects are always neutral in the Thomas-Fermi-von Weiszäcker theory of crystals. Archive for Rational Mechanics and Analysis, 2011, 202 (3), pp.933-973. ⟨10.1007/s00205-011-0440-0⟩. ⟨hal-00502903⟩
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https://arxiv.org/pdf/1007.2603 BibTex
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Tony Lelièvre, Kimiya Minoukadeh. Long-time convergence of an Adaptive Biasing Force method: the bi-channel case. Archive for Rational Mechanics and Analysis, 2011, 202 (1), pp.1-34. ⟨10.1007/s00205-011-0426-y⟩. ⟨hal-00477302v2⟩
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https://hal.science/hal-00477302/file/Bichannel.pdf BibTex

Book sections

ref_biblio
Eric Cancès, Mathieu Lewin, Gabriel Stoltz. The Microscopic Origin of the Macroscopic Dielectric Permittivity of Crystals: A Mathematical Viewpoint. Björn Engquist, Olof Runborg and Yen-Hsi R. Tsai. Numerical Analysis of Multiscale Computations. Proceedings of a Winter Workshop at the Banff International Research Station 2009, Springer, pp.87–125, 2011, Lecture Notes in Computational Science and Engineering, ⟨10.1007/978-3-642-21943-6⟩. ⟨hal-00527022⟩
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https://hal.science/hal-00527022/file/cances_lewin_stoltz.pdf BibTex
ref_biblio
Arnaud Anantharaman, Ronan Costaouec, Claude Le Bris, Frédéric Legoll, Florian Thomines. Introduction to numerical stochastic homogenization and the related computational challenges: some recent developments. Weizhu Bao and Qiang Du. Multiscale modeling and analysis for materials simulation, World Scientific, 2011, Lecture Notes Series, Institute for Mathematical Sciences, National University of Singapore ; vol. 22. ⟨hal-00624354⟩
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Habilitation à diriger des recherches

ref_biblio
Frédéric Legoll. Contributions à l’étude mathématique et numérique de quelques modèles en simulation multi-échelle des matériaux. Analyse numérique [math.NA]. Université Pierre et Marie Curie – Paris VI, 2011. ⟨tel-00783334⟩
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https://theses.hal.science/tel-00783334/file/HDR_Legoll.pdf BibTex

Reports

ref_biblio
Alexandre Ern, Remi Joubaud, Tony Lelièvre. Mathematical study of non-ideal electrostatic correlations in equilibrium electrolytes. 2011. ⟨hal-00654736⟩
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https://hal.science/hal-00654736/file/paper_iop.pdf BibTex

Preprints, Working Papers, …

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Amandine Aftalion, Francis Nier. Adiabatic approximation for a two-level atom in a light beam. 2011. ⟨hal-00641565v2⟩
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https://hal.science/hal-00641565/file/adiabAjan.pdf BibTex
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Eric Cancès, Virginie Ehrlacher, Yvon Maday. Periodic Schrödinger operators with local defects and spectral pollution. 2011. ⟨hal-00641961⟩
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https://arxiv.org/pdf/1111.3892 BibTex
ref_biblio
Eric Cancès, Gabriel Stoltz. A mathematical formulation of the random phase approximation for crystals. 2011. ⟨hal-00622929⟩
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https://arxiv.org/pdf/1109.2416 BibTex
ref_biblio
Cheol-Hwan Park, Andrea Ferretti, Ismaila Dabo, Nicolas Poilvert, Nicola Marzari. Variational Minimization of Orbital-dependent Density Functionals. 2011. ⟨hal-00617719⟩
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https://arxiv.org/pdf/1108.5726 BibTex
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Lingbing He, Claude Le Bris, Tony Lelièvre. Periodic long-time behaviour for an approximate model of nematic polymers. 2011. ⟨inria-00609763⟩
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https://arxiv.org/pdf/1107.3592 BibTex
ref_biblio
Jean-Bernard Maillet, Germain Vallverdu, Nicolas Desbiens, Gabriel Stoltz, Emeric Bourasseau. Molecular Simulations of Shock to Detonation Transition in Nitromethane. 2011. ⟨hal-00609415⟩
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https://arxiv.org/pdf/1107.3453 BibTex
ref_biblio
Remi Joubaud, Gabriel Stoltz. Nonequilibrium shear viscosity computations with Langevin dynamics. 2011. ⟨hal-00598257⟩
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https://arxiv.org/pdf/1106.0633 BibTex
ref_biblio
Claude Le Bris, Tony Lelièvre, Mitchell Luskin, Danny Perez. A mathematical formalization of the parallel replica dynamics. 2011. ⟨hal-00596161⟩
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https://arxiv.org/pdf/1105.4636 BibTex
ref_biblio
Cedric Bernardin, Gabriel Stoltz. Anomalous diffusion for a class of systems with two conserved quantities. 2011. ⟨hal-00593617⟩
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https://arxiv.org/pdf/1105.2618 BibTex
ref_biblio
Claude Le Bris, Tony Lelièvre. Micro-macro models for viscoelastic fluids: modelling, mathematics and numerics. 2011. ⟨hal-00562325⟩
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https://arxiv.org/pdf/1102.0325 BibTex

2010

Journal articles

ref_biblio
Frédéric Legoll, Tony Lelièvre. Effective dynamics using conditional expectations. Nonlinearity, 2010, 23 (9), pp.2131-2163. ⟨10.1088/0951-7715/23/9/006⟩. ⟨hal-00399986⟩
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https://arxiv.org/pdf/0906.4865 BibTex
ref_biblio
Kimiya Minoukadeh, Christophe Chipot, Tony Lelièvre. Potential of Mean Force Calculations: A Multiple-Walker Adaptive Biasing Force Approach. Journal of Chemical Theory and Computation, 2010, 6 (4), pp.1008-1017. ⟨10.1021/ct900524t⟩. ⟨hal-00674607⟩
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Xavier Blanc, Claude Le Bris. Improving on computation of homogenized coefficients in the periodic and quasi-periodic settings. Networks and Heterogeneous Media, 2010, 5 (1), pp.1-29. ⟨10.3934/nhm.2010.5.1⟩. ⟨hal-00625537⟩
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ref_biblio
Claude Le Bris, Frédéric Legoll. Integrators for highly oscillatory Hamiltonian systems: an homogenization approach. Discrete and Continuous Dynamical Systems – Series B, 2010, 13 (2), pp.347-373. ⟨inria-00165293v2⟩
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https://inria.hal.science/inria-00165293/file/lebris_legoll_preprint_inria_v2.pdf BibTex
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Filippo Lipparini, Giovanni Scalmani, Benedetta Mennucci, Eric Cancès, Marco Caricato, et al.. A variational formulation of the polarizable continuum model. The Journal of Chemical Physics, 2010, 133 (1), pp.014106. ⟨10.1063/1.3454683⟩. ⟨hal-00674585⟩
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Bradley M. Dickson, Frédéric Legoll, Tony Lelièvre, Gabriel Stoltz, Paul Fleurat-Lessard. Free energy calculations: An efficient adaptive biasing potential method. Journal of Physical Chemistry B, 2010, 114 (17), pp.5823-5830. ⟨10.1021/jp100926h⟩. ⟨hal-00431332⟩
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https://arxiv.org/pdf/0911.2090 BibTex
ref_biblio
Ronan Costaouec, Claude Le Bris, Frédéric Legoll. Approximation numérique d’une classe de problèmes en homogénéisation stochastique. Comptes rendus de l’Académie des sciences. Série I, Mathématique, 2010, 348 (1-2), pp.99–103. ⟨10.1016/j.crma.2009.10.027⟩. ⟨hal-00524819⟩
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Sébastien Boyaval, Tony Lelièvre. A Variance Reduction Method for Parametrized Stochastic Differential Equations using the Reduced Basis Paradigm. Communications in Mathematical Sciences, 2010, 8 (3), pp.735-762. ⟨10.4310/CMS.2010.v8.n3.a7⟩. ⟨hal-00402702⟩
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https://arxiv.org/pdf/0906.3600 BibTex
ref_biblio
Xavier Blanc, Claude Le Bris, Frédéric Legoll, Tony Lelièvre. Beyond multiscale and multiphysics: Multimaths for model coupling. Networks and Heterogeneous Media, 2010, 5 (3), pp.423–460. ⟨10.3934/nhm.2010.5.423⟩. ⟨hal-00524822⟩
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ref_biblio
Eric Cancès, Mathieu Lewin. The Dielectric Permittivity of Crystals in the reduced Hartree-Fock approximation. Archive for Rational Mechanics and Analysis, 2010, 197 (1), pp.139-177. ⟨10.1007/s00205-009-0275-0⟩. ⟨inria-00367408⟩
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https://inria.hal.science/inria-00367408/file/linear_response_v5.pdf BibTex
ref_biblio
Ismaila Dabo, Andrea Ferretti, Nicolas Poilvert, Yanli Li, Nicola Marzari, et al.. Koopmans’ condition for density-functional theory. Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2010, 82 (11), pp.115121. ⟨10.1103/PhysRevB.82.115121⟩. ⟨hal-00509584⟩
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https://arxiv.org/pdf/1008.1934 BibTex
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Ali Faraj, Andrea Mantile, Francis Nier. An explicit model for the adiabatic evolution of quantum observables driven by 1D shape resonances. Journal of Physics A: Mathematical and Theoretical, 2010, 43 (47), 28 p. ⟨10.1088/1751-8113/43/47/474025⟩. ⟨hal-00492984⟩
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https://arxiv.org/pdf/1006.0606 BibTex
ref_biblio
Alessandra Iacobucci, Frédéric Legoll, Stefano Olla, Gabriel Stoltz. Thermal conductivity of the Toda lattice with conservative noise. Journal of Statistical Physics, 2010, 140 (2), pp.336-348. ⟨10.1007/s10955-010-9996-6⟩. ⟨hal-00442063⟩
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https://arxiv.org/pdf/0912.3416 BibTex
ref_biblio
Sébastien Boyaval, Claude Le Bris, Tony Lelièvre, Yvon Maday, Ngoc Cuong Nguyen, et al.. Reduced basis techniques for stochastic problems. Archives of Computational Methods in Engineering, 2010, 17 (4), pp.435-454. ⟨10.1007/s11831-010-9056-z⟩. ⟨hal-00470522⟩
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https://arxiv.org/pdf/1004.0357 BibTex
ref_biblio
Matthew Dobson, Claude Le Bris, Frédéric Legoll. Symplectic schemes for highly oscillatory Hamiltonian systems with varying fast frequencies. Comptes rendus de l’Académie des sciences. Série I, Mathématique, 2010, 348 (17-18), pp.1033-1038. ⟨10.1016/j.crma.2010.08.005⟩. ⟨hal-00524816⟩
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Eric Cancès, Rachida Chakir, Yvon Maday. Numerical analysis of nonlinear eigenvalue problems. Journal of Scientific Computing, 2010, 45 (1-3), pp.90-117. ⟨10.1007/s10915-010-9358-1⟩. ⟨hal-00392025⟩
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https://hal.science/hal-00392025/file/R09021.pdf BibTex
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William Hager, Guy Bencteux, Eric Cancès, Claude Le Bris. Analysis of a Quadratic Programming Decomposition Algorithm. SIAM Journal on Numerical Analysis, 2010, 47 (6), pp.4517-4539. ⟨10.1137/070701728⟩. ⟨hal-00625494⟩
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Xavier Blanc, Claude Le Bris, Frédéric Legoll, Carsten Patz. Finite-temperature coarse-graining of one-dimensional models: mathematical analysis and computational approaches. Journal of Nonlinear Science, 2010, 20 (2), pp.241-275. ⟨10.1007/s00332-009-9057-y⟩. ⟨inria-00282107v2⟩
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https://inria.hal.science/inria-00282107/file/RR-6544.pdf BibTex

Books

ref_biblio
Tony Lelièvre, Mathias Rousset, Gabriel Stoltz. Free energy computation: a mathematical perspective.. Imperial College Press, pp.1-472, 2010, 978-1848162471. ⟨hal-00781565⟩
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BibTex

Reports

ref_biblio
Ronan Costaouec, Claude Le Bris, Frédéric Legoll. Variance reduction in stochastic homogenization : proof of concept, using antithetic variables. [Research Report] RR-7207, Inria. 2010, pp.1-21. ⟨inria-00457946⟩
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https://inria.hal.science/inria-00457946/file/RR-7207.pdf BibTex
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Mathias Rousset. On a probabilistic interpretation of shape derivatives of Dirichlet groundstates with application to Fermion nodes.. [Research Report] 2010. ⟨inria-00447396⟩
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https://inria.hal.science/inria-00447396/file/paper.pdf BibTex

Preprints, Working Papers, …

ref_biblio
Ismaila Dabo, Eric Cancès, Yanli Li, Nicola Marzari. Towards First-principles Electrochemistry. 2010. ⟨hal-00537281⟩
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https://arxiv.org/pdf/0901.0096 BibTex
ref_biblio
Tony Lelièvre, Mathias Rousset, Gabriel Stoltz. Langevin dynamics with constraints and computation of free energy differences. 2010. ⟨hal-00495517⟩
Accès au bibtex
https://arxiv.org/pdf/1006.4914 BibTex

2009

Journal articles

ref_biblio
Eric Cancès, Gabriel Stoltz, Gustavo E. Scuseria, Viktor N. Staroverov, Ernest R. Davidson. Local Exchange Potentials for Electronic Structure Calculations. MathematicS In Action, 2009, 2 (1), pp.1-42. ⟨hal-00186926⟩
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https://arxiv.org/pdf/0711.1818 BibTex
ref_biblio
E. Cancès, Frédéric Legoll, M. -C. Marinica, K. Minoukadeh, F. Willaime. Some improvements of the ART method for finding transition pathways on potential energy surfaces. The Journal of Chemical Physics, 2009, 130, pp.114711. ⟨10.1063/1.3088532⟩. ⟨hal-00407176⟩
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https://arxiv.org/pdf/0806.4354 BibTex
ref_biblio
Erwan Faou, Tony Lelièvre. Conservative stochastic differential equations: Mathematical and numerical analysis. Mathematics of Computation, 2009, 78 (268), pp.2047-2074. ⟨10.1090/S0025-5718-09-02220-0⟩. ⟨hal-00687269⟩
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Frédéric Legoll, Mitchell Luskin, Richard Moeckel. Non-ergodicity of Nosé-Hoover dynamics. Nonlinearity, 2009, 22 (7), pp.1673-1694. ⟨hal-00534914⟩
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Conference papers

ref_biblio
Liverani Carlangelo, Stefano Olla. Heat equation from microscopic dynamics: a weak coupling approach. ICMP’09 : XVIth International Congress on Mathematical Physics, Aug 2009, Prague, Czech Republic. pp.397-400, ⟨10.1142/9789814304634_0029⟩. ⟨hal-00701620⟩
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Book sections

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Frédéric Legoll. Multiscale methods coupling atomistic and continuum mechanics: some examples of mathematical analysis. Analytical and Numerical Aspects of Partial Differential Equations, de Gruyter, pp.193-245, 2009, Proceedings in Mathematics. ⟨hal-00519766⟩
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Reports

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Xavier Blanc, Claude Le Bris. Improving on computation of homogenized coefficients in the periodic and quasi-periodic settings. [Research Report] 2009, pp.35. ⟨inria-00387214⟩
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Preprints, Working Papers, …

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P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, et al.. Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials. 2009. ⟨hal-00717147⟩
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https://arxiv.org/pdf/0906.2569 BibTex

2008

Journal articles

ref_biblio
Julien Salomon, Gabriel Turinici, Mohamed Belhadj. A stable toolkit method in quantum control. Journal of Physics A: Mathematical and Theoretical, 2008, 41, pp.362001-362011. ⟨10.1088/1751-8113/41/36/362001⟩. ⟨hal-00363424⟩
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Claude Le Bris, Pierre Louis Lions. Existence and Uniqueness of Solutions to Fokker-Planck Type Equations with Irregular Coefficients. Communications in Partial Differential Equations, 2008, 33 (7), pp.1272-1317. ⟨10.1080/03605300801970952⟩. ⟨hal-00667315⟩
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Eric Cancès, Claude Le Bris, Pierre Louis Lions. Molecular simulation and related topics : some open mathematical problems. Nonlinearity, 2008, 21 (9), pp.T165-T176. ⟨10.1088/0951-7715/21/9/T03⟩. ⟨hal-00667319⟩
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David Benoit, Federico Ravotti, Pierre Garcia, Hildegarde Prevost, Dominique Lapraz, et al.. Characterization of an optically stimulated luminescence (OSL) material for thermal neutron detection: SrS:Ce,Sm,B. Physica Status Solidi A (applications and materials science), 2008, 205 (5), pp.1196 – 1202. ⟨10.1002/pssa.200723563⟩. ⟨hal-01630124⟩
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Eric Cancès, Amélie Deleurence, Mathieu Lewin. Non-perturbative embedding of local defects in crystalline materials. Journal of Physics: Condensed Matter, 2008, 20, pp.294213. ⟨hal-00152223v2⟩
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Benedict Leimkuhler, Frédéric Legoll, Emad Noorizadeh. A temperature control technique for nonequilibrium molecular simulation. The Journal of Chemical Physics, 2008, 128 (7), pp.074105. ⟨10.1063/1.2829869⟩. ⟨hal-01986798⟩
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Antoine Gloria. An analytical framework for numerical homogenization – Part II: windowing and oversampling. Multiscale Modeling and Simulation: A SIAM Interdisciplinary Journal, 2008, 7 (1), pp.274-293. ⟨10.1137/070683143⟩. ⟨inria-00132118v4⟩
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Eric Cancès, Amélie Deleurence, Mathieu Lewin. A new approach to the modelling of local defects in crystals: the reduced Hartree-Fock case. Communications in Mathematical Physics, 2008, 281 (1), pp.129-177. ⟨10.1007/s00220-008-0481-x⟩. ⟨hal-00132291v3⟩
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Frédéric Legoll, Tony Lelièvre, Gabriel Stoltz. Some remarks on sampling methods in molecular dynamics. ESAIM: Proceedings and Surveys, 2008, 22, pp.217-233. ⟨10.1051/proc:072226⟩. ⟨hal-01986848⟩
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Antoine Gloria. Stochastic diffeomorphisms and homogenization of multiple integrals. Applied Mathematics Research eXpress, 2008, 2008 (abn001), pp.1-23. ⟨10.1093/amrx/abn001⟩. ⟨inria-00176568v2⟩
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Reports

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Miguel Angel Fernández, Jean-Frédéric Gerbeau, Antoine Gloria, Marina Vidrascu. A partitioned Newton method for the interaction of a fluid and a 3D shell structure. [Research Report] RR-6623, INRIA. 2008, pp.30. ⟨inria-00315765⟩
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Sébastien Boyaval, Tony Lelièvre, Claude Mangoubi. Free-energy-dissipative schemes for the Oldroyd-B model. [Research Report] RR-6413, INRIA. 2008, pp.53. ⟨inria-00204620v2⟩
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Sébastien Boyaval, Claude Le Bris, Yvon Maday, Ngoc Cuong Nguyen, Anthony T. Patera. A Reduced Basis Approach for Variational Problems with Stochastic Parameters: Application to Heat Conduction with Variable Robin Coefficient. [Research Report] RR-6617, INRIA. 2008, pp.50. ⟨inria-00311463⟩
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Theses

ref_biblio
Guy Bencteux. Amélioration d’une méthode de décomposition de domaine pour le calcul de structures électroniques. Mathématiques [math]. Ecole des Ponts ParisTech, 2008. Français. ⟨NNT : ⟩. ⟨tel-00391801v2⟩
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Preprints, Working Papers, …

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Claude Le Bris, Tony Lelièvre, Yvon Maday. Results and questions on a nonlinear approximation approach for solving high-dimensional partial differential equations. 2008. ⟨inria-00336911⟩
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https://arxiv.org/pdf/0811.0474 BibTex
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Arnaud Anantharaman, Eric Cancès. On Kohn-Sham models with LDA and GGA exchange-correlation functionals. 2008. ⟨inria-00325660⟩
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2007

Journal articles

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Julien Salomon, Yvon Maday, Gabriel Turinici. Parareal in time control for quantum systems. SIAM Journal on Numerical Analysis, 2007, 45 (6), pp.2468-2482. ⟨10.1137/050647086⟩. ⟨hal-00365012⟩
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Xavier Blanc, Claude Le Bris, Pierre Louis Lions. Atomistic to continuum limits for computational materials science. ESAIM: Mathematical Modelling and Numerical Analysis, 2007, 41 (2), pp.391-426. ⟨10.1051/m2an:2007018⟩. ⟨hal-00667335⟩
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Maxime Hauray, Claude Le Bris, Pierre Louis Lions. Two remarks on generalized flows for ordinary differential equations. Comptes Rendus. Mathématique, 2007, 344 (12), pp.759-764. ⟨10.1016/j.crma.2007.05.010⟩. ⟨hal-00667328⟩
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Xavier Blanc, Claude Le Bris, Pierre Louis Lions. The energy of some microscopic stochastic lattices. Archive for Rational Mechanics and Analysis, 2007, 184 (2), pp.303-339. ⟨10.1007/s00205-006-0028-2⟩. ⟨hal-00667350⟩
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Xavier Blanc, Claude Le Bris, Frédéric Legoll. Analysis of a prototypical multiscale method coupling atomistic and continuum mechanics: the convex case. Acta Mathematicae Applicatae Sinica, 2007, 23 (2), pp.209-216. ⟨10.1007/s10255-007-0364-5⟩. ⟨hal-01986858⟩
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Claude Le Bris, Mazyar Mirrahimi, Herschel Rabitz, Gabriel Turinici. Hamiltonian identification for quantum systems : well posedness and numerical approaches. ESAIM: Control, Optimisation and Calculus of Variations, 2007, 13 (2), pp.378-395. ⟨10.1051/cocv:2007013⟩. ⟨hal-00798211⟩
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Claude Le Bris, Frédéric Legoll. Dérivation de schémas numériques symplectiques pour des systèmes hamiltoniens hautement oscillants (derivation of symplectic numerical schemes for highly oscillatory hamiltonian systems). Comptes Rendus. Mathématique, 2007, 344 (4), pp.277-282. ⟨10.1016/j.crma.2006.12.012⟩. ⟨hal-01986851⟩
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Mohamed Belhadj, Eric Cancès, Jean-Frédéric Gerbeau, Andro Mikelić. Homogenization approach to filtration through a fibrous medium. Networks and Heterogeneous Media, 2007, 2 (3), pp.529-550. ⟨10.3934/nhm.2007.2.529⟩. ⟨hal-00701778⟩
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Eric Cancès, Frédéric Legoll, Gabriel Stoltz. Theoretical and numerical comparison of some sampling methods for molecular dynamics. ESAIM: Mathematical Modelling and Numerical Analysis, 2007, 41 (2), pp.351-389. ⟨10.1051/m2an:2007014⟩. ⟨hal-01986853⟩
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Conference papers

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Roberto Alicandro, Marco Cicalese, Antoine Gloria. Convergence analysis of the Böl-Reese discrete model for rubber. Continuum Models and Discrete Systems CMDS 11, Jul 2007, Paris, France. ⟨inria-00166846v4⟩
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Xavier Blanc, Claude Le Bris, Frédéric Legoll. Multiscale methods coupling atomistic and continuum mechanics: analysis of a simple case. 8e Colloque national en calcul des structures, CSMA, May 2007, Giens, France. ⟨hal-01508995⟩
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Reports

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Sébastien Boyaval. Reduced-Basis approach for homogenization beyond the periodic setting. [Research Report] RR-6130, INRIA. 2007, pp.29. ⟨inria-00132763v3⟩
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William Hager, Guy Bencteux, Eric Cancès, Claude Le Bris. Analysis of a quadratic programming decomposition algorithm. [Research Report] RR-6288, INRIA. 2007. ⟨inria-00169080v5⟩
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Claude Le Bris, Tony Lelièvre. Multiscale modelling of complex fluids: A mathematical initiation.. [Research Report] RR-6275, INRIA. 2007. ⟨inria-00165171v3⟩
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Preprints, Working Papers, …

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Tony Lelièvre, Mathias Rousset, Gabriel Stoltz. Computation of free energy profiles with parallel adaptive dynamics. 2007. ⟨hal-00136425⟩
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https://arxiv.org/pdf/cond-mat/0611276 BibTex

2006

Journal articles

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Anthony Scemama, Tony Lelièvre, Gabriel Stoltz, Eric Cancès, Michel Caffarel. An efficient sampling algorithm for variational Monte Carlo.. The Journal of Chemical Physics, 2006, 125 (11), pp.114105. ⟨10.1063/1.2354490⟩. ⟨hal-00875620⟩
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Julien Salomon, Gabriel Turinici. On the relationship between the local tracking procedures and monotonic schemes in quantum optimal control. The Journal of Chemical Physics, 2006, 124 (7), pp.074102. ⟨10.1063/1.2170085⟩. ⟨hal-00365015⟩
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Eric Cancès, Hervé Galicher, Mathieu Lewin. Computing electronic structures: a new multiconfiguration approach for excited states. Journal of Computational Physics, 2006, 212, pp.73–98. ⟨hal-00093538⟩
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Antoine Gloria. A direct approach to numerical homogenization in finite elasticity. Networks and Heterogeneous Media, 2006, 1 (1), pp.109-141. ⟨inria-00070383⟩
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Xiao-Jiang Feng, Claude Le Bris, Herschel Rabitz, Gabriel Turinici. A closed-loop identification protocol (clip) for nonlinear dynamical systems. Journal of Physical Chemistry A, 2006, 110, pp.7755-7762. ⟨10.1021/jp056189o⟩. ⟨hal-00536549⟩
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Antoine Gloria. An analytical framework for the numerical homogenization of monotone elliptic operators and quasiconvex energies. Multiscale Modeling and Simulation: A SIAM Interdisciplinary Journal, 2006, 5 (3), pp.996-1043. ⟨10.1137/060649112⟩. ⟨inria-00070230⟩
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Eric Cancès, Gabriel Stoltz, Mathieu Lewin. The Electronic Ground State Energy Problem: a New Reduced Density Matrix Approach. The Journal of Chemical Physics, 2006, 125, pp.064101. ⟨hal-00132412⟩
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Other publications

ref_biblio
E. Cancès, Mathieu Lewin, Gabriel Stoltz. The Electronic Ground State Energy Problem: a New Reduced Density Matrix Approach. 2006. ⟨hal-00097076⟩
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2005

Journal articles

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Julien Salomon, Gabriel Turinici, Claude M. Dion. Optimal molecular alignment and orientation through rotational ladder climbing. The Journal of Chemical Physics, 2005, 123 (14), pp.144310. ⟨10.1063/1.2049270⟩. ⟨hal-00365014⟩
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https://arxiv.org/pdf/physics/0506179 BibTex
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Mazyar Mirrahimi, Gabriel Turinici, Pierre Rouchon. Reference trajectory tracking for locally designed coherent quantum controls.. Journal of Physical Chemistry A, 2005, 109 (11), pp.2631-7. ⟨10.1021/jp0472461⟩. ⟨hal-00536582⟩
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Eric Cancès, François Castella, Philippe Chartier, Erwan Faou, Frédéric Legoll, et al.. Long-time averaging for integrable Hamiltonian dynamics. Numerische Mathematik, 2005, 100 (2), pp.211–232. ⟨10.1007/s00211-005-0599-0⟩. ⟨hal-00798337⟩
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Eric Cancès, Isabelle Catto, Yousra Gati, Claude Le Bris. Well-posedness of a multiscale model for concentrated suspensions. Multiscale Modeling and Simulation: A SIAM Interdisciplinary Journal, 2005, 4 issue 4, pp.1041-1058. ⟨hal-00122454⟩
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https://arxiv.org/pdf/math.AP/0503425 BibTex

Conference papers

ref_biblio
Gabriel Turinici. Equivalence between local tracking procedures and monotonic algorithms in quantum control. CDC-ECC ’05 – Proceedings of the 44th IEEE Conference on Decision and Control, and the European Control, Dec 2005, Seville, Spain. pp.8203-8208, ⟨10.1109/CDC.2005.1583490⟩. ⟨hal-00798230⟩
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Julien Salomon, Gabriel Turinici. Control of Molecular orientation and alignement by monotonic schemes. Proceedings of the 24th MIC IASTED Conference, Innsbruck, Austria, Feb. 16–18, Feb 2005, Innsbruck, Austria. pp.64–68. ⟨hal-00798246⟩
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Reports

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Gabriel Turinici. Equivalence entre les procedures de «local tracking» et les algorithmes monotoniques en contrôle quantique. [Rapport de recherche] RR-5564, INRIA. 2005, pp.16. ⟨inria-00070442⟩
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2004

Journal articles

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Eric Cancès, François Castella, Philippe Chartier, Erwan Faou, Claude Le Bris, et al.. High-order averaging schemes with error bounds for thermodynamical properties calculations by molecular dynamics simulations.. The Journal of Chemical Physics, 2004, 121 (21), pp.10346-55. ⟨10.1063/1.1794611⟩. ⟨hal-00536562⟩
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Gabriel Turinici, Claude Le Bris, Herschel Rabitz. Efficient algorithms for the laboratory discovery of optimal quantum controls.. Physical Review E : Statistical, Nonlinear, and Soft Matter Physics, 2004, 70 (1), pp.016704. ⟨hal-00536565⟩
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Jean-Frédéric Gerbeau, Tony Lelièvre, Claude Le Bris. Modeling and simulation of the industrial production of aluminium : the nonlinear approach. Computers and Fluids, 2004, 33 (5-6), pp.801-814. ⟨10.1016/j.compfluid.2003.06.013⟩. ⟨hal-00695952⟩
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Frédéric Legoll. Numerical homogenization of nonlinear viscoplastic two-dimensional polycrystals. Computational & Applied Mathematics, 2004, 23 (2-3), pp.309-325. ⟨10.1590/S1807-03022004000200011⟩. ⟨hal-01986864⟩
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Habilitation à diriger des recherches

ref_biblio
Gabriel Turinici. Contrôle et simulations numériques en chimie quantique. Mathématiques [math]. Université Pierre et Marie Curie – Paris VI, 2004. ⟨tel-00377193⟩
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https://theses.hal.science/tel-00377193/file/hdr.pdf BibTex

Reports

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Aurélien Alfonsi, Eric Cancès, Gabriel Turinici, Barbara Di Ventura, Wilhelm Huisinga. Exact simulation of hybrid stochastic and deterministic models for biochemical systems. [Research Report] RR-5435, INRIA. 2004, pp.20. ⟨inria-00070572⟩
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Eric Cancès, Hervé Galicher, Mathieu Lewin. Computing Electronic Structures: a New Multiconfiguration Approach for Excited States. [Research Report] RR-5289, INRIA. 2004, pp.36. ⟨inria-00070711⟩
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Mohamed Belhadj, Eric Cancès, Jean-Frédéric Gerbeau, Andro Mikelic. Homogenization approach to filtration through a fibrous medium. [Research Report] RR-5277, INRIA. 2004. ⟨inria-00071254⟩
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2003

Journal articles

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Eric Cancès, K.N. Kudin, Gustavo Scuseria, Gabriel Turinici. Quadratically convergent algorithm for fractional occupation numbers. The Journal of Chemical Physics, 2003, 118, pp.5364. ⟨10.1063/1.1555125⟩. ⟨hal-00798419⟩
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Tuen Wai Ng, Gabriel Turinici, Antoine Danchin. A double epidemic model for the SARS propagation. BMC Infectious Diseases, 2003, 3 (1), pp.19. ⟨10.1186/1471-2334-3-19⟩. ⟨hal-00784487⟩
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Jean-Frédéric Gerbeau, Claude Le Bris, Tony Lelièvre. Simulations of MHD flows with moving interfaces. Journal of Computational Physics, 2003, 184 (1), pp.163-191. ⟨10.1016/S0021-9991(02)00025-6⟩. ⟨hal-00694626⟩
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Reports

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Eric Cancès, François Castella, Philippe Chartier, Erwan Faou, Claude Le Bris, et al.. High-order averaging schemes with error bounds for thermodynamical properties calculations by MD simulations. [Research Report] RR-4875, INRIA. 2003. ⟨inria-00071708⟩
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Anne Auger, Claude Le Bris, Marc Schoenauer. Rigorous analysis of some simple adaptive ES. [Research Report] RR-4914, INRIA. 2003. ⟨inria-00071665⟩
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2002

Journal articles

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Eric Cancès, Claude Le Bris, Yvon Maday, Gabriel Turinici. Towards Reduced Basis Approaches in ab initio Electronic Structure Computations. Journal of Scientific Computing, 2002, 17 (1-4), pp.461-469. ⟨10.1023/A:1015150025426⟩. ⟨hal-00798475⟩
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Yvon Maday, Gabriel Turinici. A parareal in time procedure for the control of partial differential equations. Comptes Rendus. Mathématique, 2002, 335 (4), pp.387 – 392. ⟨10.1016/S1631-073X(02)02467-6⟩. ⟨hal-00798362⟩
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Yvon Maday, Anthony T. Patera, Gabriel Turinici. Global a priori convergence theory for reduced-basis approximations of single-parameter symmetric coercive elliptic partial differential equations. Comptes rendus de l’Académie des sciences. Série I, Mathématique, 2002, 335 (3), pp.289-294. ⟨10.1016/S1631-073X(02)02466-4⟩. ⟨hal-00798389⟩
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Frédéric Legoll, Régis Monneau. Designing reversible measure invariant algorithms with applications to molecular dynamics. The Journal of Chemical Physics, 2002, 117 (23), pp.10452-10464. ⟨10.1063/1.1519842⟩. ⟨hal-01986870⟩
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Conference papers

ref_biblio
Claude Le Bris, Yvon Maday, Gabriel Turinici. Towards efficient numerical approaches for quantum control. Quantum Control: mathematical and numerical challenges, Oct 2002, Montreal, Canada. pp.127-142. ⟨hal-00723669⟩
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2000

Journal articles

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Jean-Frédéric Gerbeau, Claude Le Bris. Comparison between two numerical methods for a magnetostatic problem. Calcolo, 2000, 37, pp.1-20. ⟨10.1007/s100920050001⟩. ⟨hal-00691699⟩
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Jean-Frédéric Gerbeau, Claude Le Bris. A basic remark on some Navier-Stokes equations with body forces. Applied Mathematics Letters, 2000, 13 (3), pp.107-112. ⟨10.1016/S0893-9659(99)00194-9⟩. ⟨hal-00691698⟩
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Theses

ref_biblio
Gabriel Turinici. Analyse des méthodes numériques de simulation et contrôle en chimie quantique. Mathématiques [math]. Université Pierre et Marie Curie – Paris VI, 2000. Français. ⟨NNT : ⟩. ⟨tel-00377187⟩
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1999

Journal articles

ref_biblio
Jean-Frédéric Gerbeau, Claude Le Bris. On the long time behaviour of the solution to the two-fluids incompressible Navier-Stokes equations. Differential and integral equations, 1999, 12 (5), pp.691-740. ⟨hal-00701804⟩
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Jean-Frédéric Gerbeau, Claude Le Bris. A coupled system arising in Magnetohydrodynamics. Applied Mathematics Letters, 1999, 12 (3), pp.53-57. ⟨10.1016/S0893-9659(98)00172-4⟩. ⟨hal-00691693⟩
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1997

Journal articles

ref_biblio
Jean-Frédéric Gerbeau, Claude Le Bris. Existence of solution for a density-dependent magnetohydrodynamic equation. Advances in Differential Equations, 1997, 2 (3), pp.427-452. ⟨hal-00690237⟩
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Jean-Frédéric Gerbeau, Claude Le Bris, Michel Bercovier. Spurious velocities in the steady flow of an incompressible fluid subjected to external forces. International Journal for Numerical Methods in Fluids, 1997, 25 (6), pp.679-695. ⟨hal-00690238⟩
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