Molecular Dynamics from First-Principles

Roberto Car
Department of Chemistry and Princeton Materials Institute,
Princeton University

In first-principles molecular dynamics simulations classical atomic trajectories are derived from a potential energy surface which is calculated on the fly from the instantaneous ground-state of the electrons within first-principles quantum theory. This greatly improves the predictive power of molecular dynamics simulations, particularly when chemical bonds break or form as a consequence of the nuclear dynamics. In this talk, after giving a brief introduction to the method, I will focus on recent applications that illustrate the current status of the field.