Accelerated sampling by infinite swapping of path integral molecular dynamics with surface hopping.

Published

Journal Article

To accelerate the thermal equilibrium sampling of multi-level quantum systems, the infinite swapping limit of a recently proposed multi-level ring polymer representation is investigated. In the infinite swapping limit, the ring polymer evolves according to an averaged Hamiltonian with respect to all possible surface index configurations of the ring polymer and thus connects the surface hopping approach to the mean-field path-integral molecular dynamics. A multiscale integrator for the infinite swapping limit is also proposed to enable efficient sampling based on the limiting dynamics. Numerical results demonstrate the huge improvement of sampling efficiency of the infinite swapping compared with the direct simulation of path-integral molecular dynamics with surface hopping.

Full Text

Duke Authors

Cited Authors

  • Lu, J; Zhou, Z

Published Date

  • February 2018

Published In

Volume / Issue

  • 148 / 6

Start / End Page

  • 064110 -

PubMed ID

  • 29448795

Pubmed Central ID

  • 29448795

Electronic International Standard Serial Number (EISSN)

  • 1089-7690

International Standard Serial Number (ISSN)

  • 0021-9606

Digital Object Identifier (DOI)

  • 10.1063/1.5005024

Language

  • eng