Path integral molecular dynamics with surface hopping for thermal equilibrium sampling of nonadiabatic systems
Chemical Physics
2017-05-24 v2 Numerical Analysis
Abstract
In this work, a novel ring polymer representation for multi-level quantum system is proposed for thermal average calculations. The proposed presentation 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 (PIMD-SH) dynamics is also developed to sample the equilibrium distribution of ring polymer configurational space. The PIMD-SH sampling method is validated theoretically and by numerical examples.
Cite
@article{arxiv.1701.06494,
title = {Path integral molecular dynamics with surface hopping for thermal equilibrium sampling of nonadiabatic systems},
author = {Jianfeng Lu and Zhennan Zhou},
journal= {arXiv preprint arXiv:1701.06494},
year = {2017}
}