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MATHERIALS Research team

MATHematics for MatERIALS

Team presentation

The purpose of the scientific activity of the MATHERIALS research team is to design efficient, rigorously founded computational techniques for the simulation of materials at all scales (from the microscale -- quantum molecular chemistry, molecular dynamics, statistical physics, atomistic techniques-- to the macroscale --continuum mechanics--). Theoretical questions, as well as scientific computing and numerical analysis questions are considered. A particular emphasis is put on the modeling and simulation of realistic systems, as opposed to idealized systems: defects in materials, temperature effects, dynamics out of equilibrium, etc.

Research themes

multiscale simulation electronic structure calculations quantum physics and quantum chemistry computational statistical mechanics computational mechanics deterministic and stochastic homogenization techniques numerical homogenization variational methods stochastic algorithms PDE

International and industrial relations

- INRIA : IPSO, NANO-D,ASPI,TOSCA, ALEA,MATH-RISK, QUANTIC, POMDAPI - Commissariat à l'Energie Atomique, CEA - CEREMADE, Université Paris-Dauphine - Université de Besancon - Université de Cergy - CAS, Ecole des Mines de Paris - Laboratoire de Chimie Théorique, University Paris 6 - Laboratoire Jacques-Louis Lions, University Paris 6 - DCCI, University of Pisa, Italy - Electricité de France - Laboratoire International Associé, CNRS Nancy et Beckman Research Institute Urbana-Champaign - Los Alamos National Laboratory

Keywords: Multiscale simulation Electronic structure calculations Quantum physics and quantum chemistry Computational statistical mechanics Computational mechanics Deterministic and stochastic homogenization techniques Numerical homogenization Variational methods Stochastic algorithms PDE