MATHERIALS

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.