MATHERIALS (formerly MICMAC) is a joint research team of Inria and Ecole des Ponts ParisTech.
The molecular and multiscale modeling group is a joint project-team of Inria Paris and CERMICS.
The group is located at the Ecole des Ponts ParisTech, near Paris, and at Inria Paris.
Many macroscopic phenomena in physical and life sciences, as well as in most of the engineering disciplines, owe their origins to microscopic features of the system under consideration.
A challenge is to link the models at the different scales, both from the mathematical viewpoint and the numerical viewpoint.
Our group, originally only involved in electronic structure computations, continues to focus on many numerical issues in quantum chemistry, but now expands its expertise to cover several related problems at larger scales, such as molecular dynamics problems and multiscale problems. The mathematical derivation of continuum energies from quantum chemistry models is one instance of a long-term theoretical endeavour.
You can find the 2021 activity report here. You can find the previous activity reports of the MATHERIALS team (and its former incarnation MICMAC) here.