As popular mixed quantum–classical dynamics methods, trajectory surface hopping and Ehrenfest mean field have been widely utilized to simulate nonadiabatic dynamics. Recently, we have proposed the branching-corrected surface hopping and the branching-corrected mean field methods, both of which closely reproduce the exact quantum dynamics in a series of standard scattering models. Here, the mixed surface hopping and mean field with branching correction (BCSHMF) is presented as a unified framework of mixed quantum–classical dynamics. As benchmarked in thousands of diverse three-level and four-level scattering models, BCSHMF achieves high reliability and flexibility, implying that surface hopping and mean field are compatible with each other in nature, and trajectory branching is essential for the mixed quantum–classical description of nonadiabatic dynamics.
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A unified framework of mixed quantum–classical dynamics with trajectory branching
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7 December 2022
Research Article|
December 01 2022
A unified framework of mixed quantum–classical dynamics with trajectory branching
Special Collection:
JCP Editors' Choice 2022
Guijie Li;
Guijie Li
a)
(Data curation, Formal analysis, Methodology, Software, Writing – original draft)
Key Laboratory of Excited-State Materials of Zhejiang Province, Department of Chemistry, Zhejiang University
, Hangzhou 310058, China
a)Author to whom correspondence should be addressed: ljwang@zju.edu.cn
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Cancan Shao;
Cancan Shao
(Data curation, Software, Validation)
Key Laboratory of Excited-State Materials of Zhejiang Province, Department of Chemistry, Zhejiang University
, Hangzhou 310058, China
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Jiabo Xu
;
Jiabo Xu
(Methodology, Software)
Key Laboratory of Excited-State Materials of Zhejiang Province, Department of Chemistry, Zhejiang University
, Hangzhou 310058, China
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Linjun Wang
Linjun Wang
a)
(Conceptualization, Formal analysis, Funding acquisition, Methodology, Resources, Supervision, Writing – review & editing)
Key Laboratory of Excited-State Materials of Zhejiang Province, Department of Chemistry, Zhejiang University
, Hangzhou 310058, China
a)Author to whom correspondence should be addressed: ljwang@zju.edu.cn
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a)Author to whom correspondence should be addressed: ljwang@zju.edu.cn
J. Chem. Phys. 157, 214102 (2022)
Article history
Received:
September 12 2022
Accepted:
November 10 2022
Citation
Guijie Li, Cancan Shao, Jiabo Xu, Linjun Wang; A unified framework of mixed quantum–classical dynamics with trajectory branching. J. Chem. Phys. 7 December 2022; 157 (21): 214102. https://doi.org/10.1063/5.0125438
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