CARMA Seminar

4:00 pm

Thursday, 24th Oct 2019

VG10, Mathematics Building


Dr Carlo Massobrio

(Université de Strasbourg)

First principles molecular dynamics: a tool to study materials at the atomic scale

This talk will focus on the basic concepts of first-principles molecular dynamics (FPMD) and on some related applications developed within our team at IPCMS in Strasbourg. We are interested in achieving quantitative predictions for materials at the atomic scale by relying on models based on an appropriate account of chemical bonding. This scheme allows for the production of temporal trajectories ensuring the connection between statistical mechanics and macroscopic properties. FPMD lies at the crossroad between molecular dynamics and density functional theory, this latter playing the role of potential energy depending on both the atomic and electronic structure of the system. Examples will be provided for several areas within computational materials science, with special emphasis on disordered materials.