Improved sampling and validation of frozen Gaussian approximation with surface hopping algorithm for nonadiabatic dynamics.

Journal Article (Journal Article)

In the spirit of the fewest switches surface hopping, the frozen Gaussian approximation with surface hopping (FGA-SH) method samples a path integral representation of the non-adiabatic dynamics in the semiclassical regime. An improved sampling scheme is developed in this work for FGA-SH based on birth and death branching processes. The algorithm is validated for the standard test examples of non-adiabatic dynamics.

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Duke Authors

Lu, Jianfeng

Cited Authors

Lu, J; Zhou, Z

Published Date

September 2016

Published In

The Journal of Chemical Physics

Volume / Issue

145 / 12

Start / End Page

124109 -

PubMed ID

27782634

Electronic International Standard Serial Number (EISSN)

1089-7690

International Standard Serial Number (ISSN)

0021-9606

Digital Object Identifier (DOI)

10.1063/1.4963107

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