Improved sampling and validation of frozen Gaussian approximation with surface hopping algorithm for nonadiabatic dynamics
Jianfeng Lu, Zhennan Zhou
TL;DR
This paper introduces an improved sampling scheme for the FGA-SH method, enhancing non-adiabatic dynamics simulations by employing birth and death branching processes, validated on standard test examples.
Contribution
The work develops a novel sampling scheme for FGA-SH using branching processes, improving efficiency and accuracy in non-adiabatic dynamics simulations.
Findings
Validated on standard test examples of non-adiabatic dynamics
Demonstrated improved sampling efficiency
Enhanced accuracy in surface hopping simulations
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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