Maël Bosson was a PhD student in the NANO-D research group (thesis manuscript) at the INRIA Grenoble – Rhone-Alpes Research Center. He has been working on the reactive Brenner potential: “Interactive physically-based structural modeling of hydrocarbon systems” (appeared in Journal of Computational Physics).
He has been working on the semi-empirical EHMO-ASED model (extension of the Extended Hückel theory) with an order N method. An analytical study has delivered interesting insight on the approach and suggests different ways to improve the scheme (appeared in Journal of Computational Chemistry).
He has been working on applying the adaptive paradigm to quantum chemistry models. He has proposed a novel Block-Adaptive Quantum Mechanics (BAQM) approach to interactive quantum chemistry. BAQM constrains some nuclei positions and some electronic degrees of freedom on the fly to simplify the simulation.
Videos demonstrating interactive quantum chemistry in SAMSON is available on the ASED web page.
A french introduction to interactive quantum chemistry is also available.
Contact Information
Adress:
NANO-D
INRIA Grenoble – Rhone-Alpes
655 avenue de l’Europe – Montbonnot
38334 Saint Ismier Cedex – France
Telephone: +33 4 76 61 53 44
Email: click here
Publications
M. Bosson, S. Grudinin, X. Bouju, and S. Redon. Interactive physically-based structural modeling of hydrocarbon systems. Journal of Computational Physics, 2011. Full text
M. Bosson, C. Richard, A. Plet, S. Grudinin, and S. Redon. Interactive quantum chemistry: A divide-and-conquer ased-mo method. Journal of Computational Chemistry, 2012. Full text
Bosson, S. Grudinin, and S. Redon. Block-adaptive interactive quantum chemistry. Journal of Computational Chemistry, 2012.
Short Bio
2009-2012 INRIA NANO-D PhD student
2006-2009 ENSIMAG INPG Grenoble
2008-2009 Master of Research in Applied Mathematics
2004-2006 CPP INPG Grenoble
Previous Research Works
2009 : intership at CEA (Grenoble, 5 months), Nanosystem Modelling
Summer 2008 : internship at EMBL (Heidelberg, Germany, 3 months), numerical computation for Molecular Biology
Spring 2008 : TER
Teaching
INPG ENSIMAG: Analyse (Lebesgue’s theory, Fourier transform, distribution theory) 90h, advanced numerical methods 12h.
INPG Pagora: Numerical Analysis 36h
UJF, Physics: Basic linear algebra 30h.
INRIA: Mobinet (21h).
CIME: Nano@School (3h).
Hobbies
Photography, electric bikes, skiing, rock climbing, webmaster of “Velo electrique, la revolution silencieuse“.
