Quantum Systems: A Mathematical Journey from Few to Many Particles

Time reversible Born Oppenheimer molecular dynamics

Jianfeng Lu

Duke University


Ab initio molecular dynamics in which the ionic forces are obtained from electronic structure calculations is widely used in many fields. Conventional Born-Oppenheimer dynamics suffers from time irreversibilty, while Car-Parrinello molecular dynamics has issues when the system has a tiny gap or is gapless. A time reversible modified Born Oppenheimer molecular dynamics (TRBOMD) was proposed recently. In this talk, we will analyze this time reversible dynamics, in particular, we will identify conditions such that the dynamics well approximate the physical time evolution.