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

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2016-09-28

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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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10.1063/1.4963107

Publication Info

Lu, Jianfeng, and Zhennan Zhou (2016). Improved sampling and validation of frozen Gaussian approximation with surface hopping algorithm for nonadiabatic dynamics. J Chem Phys, 145(12). p. 124109. 10.1063/1.4963107 Retrieved from https://hdl.handle.net/10161/14114.

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Lu

Jianfeng Lu

James B. Duke Distinguished Professor

Jianfeng Lu is an applied mathematician interested in mathematical analysis and algorithm development for problems from computational physics, theoretical chemistry, materials science, machine learning, and other related fields.

More specifically, his current research focuses include:
High dimensional PDEs; generative models and sampling methods; control and reinforcement learning; electronic structure and many body problems; quantum molecular dynamics; multiscale modeling and analysis.


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