Dynamics and geometry from high dimensional data

Path-integral molecular dynamics with surface hopping: High dimensional sampling with diffusion and jumps

Jianfeng Lu

Duke University


In this talk, after reviewing the ideas of path-integral molecular dynamics, we will describe a novel ring polymer representation for multi-level quantum system for thermal average calculations. The proposed representation keeps the discreteness of the electronic states: besides position and momentum, each bead in the ring polymer is also characterized by a surface index indicating the electronic energy surface. A path integral molecular dynamics with surface hopping (PIMDSH) dynamics is developed to sample the equilibrium distribution of ring polymer configurational space.