General Colloquium
November 2 - 4:00pm Phys 223
(Coffee at 3:30p.m. in room 242)

Abstract:
First-principles molecular dynamics is a simulation technique in which classical atomic trajectories are derived from a potential energy surface calculated "on the fly" from the instantaneous ground-state of the electrons. This has proven to be a very powerful tool to model materials processes at the atomic scale. In this talk, after a brief introduction to the method, I will focus on recent applications to illustrate the current status of the field. In particular, I will discuss molecular reactions at metallic surfaces and pressure induced structural phase transitions in silica.