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Branching Corrected Mean Field Method for Nonadiabatic Dynamics

preprint
submitted on 18.08.2020 and posted on 19.08.2020 by Jiabo Xu, Linjun Wang
When describing nonadiabatic dynamics based on trajectories, severe trajectory branching occurs when the nuclear wave packets on some potential energy surfaces are reflected while those on the remaining surfaces are not. As a result, the traditional Ehrenfest mean field (EMF) approximation breaks down. In this study, two versions of the branching corrected mean field (BCMF) method are proposed. Namely, when trajectory branching is identified, BCMF stochastically selects either the reflected or the non-reflected group to build the new mean field trajectory or splits the mean field trajectory into two new trajectories with the corresponding weights. As benchmarked in six standard model systems and an extensive model base with two hundred diverse scattering models, BCMF significantly improves the accuracy while retaining the high efficiency of the traditional EMF. In fact, BCMF closely reproduces the exact quantum dynamics in all investigated systems, thus highlighting the essential role of branching correction in nonadiabatic dynamics simulations of general systems.

Funding

National Natural Science Foundation of China (Grant Nos. 21922305, 21873080, and 21703202)

History

Email Address of Submitting Author

ljwang@zju.edu.cn

Institution

Zhejiang University

Country

China

ORCID For Submitting Author

0000-0002-6169-7687

Declaration of Conflict of Interest

The authors declare no competing financial interests

Version Notes

The first version of our manuscript

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