Path integral molecular dynamics with surface hopping for thermal equilibrium sampling of nonadiabatic systems.

Journal Article

In this work, a novel ring polymer representation for a multi-level quantum system is proposed 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 (PIMD-SH) dynamics is also developed to sample the equilibrium distribution of the ring polymer configurational space. The PIMD-SH sampling method is validated theoretically and by numerical examples.

Full Text

Duke Authors

Cited Authors

  • Lu, J; Zhou, Z

Published Date

  • April 2017

Published In

Volume / Issue

  • 146 / 15

Start / End Page

  • 154110 -

PubMed ID

  • 28433041

Electronic International Standard Serial Number (EISSN)

  • 1089-7690

International Standard Serial Number (ISSN)

  • 1089-7690

Digital Object Identifier (DOI)

  • 10.1063/1.4981021

Language

  • eng