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

Jianfeng Lu; Zhennan Zhou

doi:10.1063/1.4963107

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arXiv · 1606.05365

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

Jianfeng Lu·Zhennan Zhou

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Abstract

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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Jianfeng Lu, Zhennan Zhou. 2016-06-16. Improved sampling and validation of frozen Gaussian approximation with surface hopping algorithm for nonadiabatic dynamics. https://doi.org/10.1063/1.4963107

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