The branching corrected surface hopping (BCSH) has been demonstrated as a robust approach to improve the performance of the traditional fewest switches surface hopping (FSSH) for nonadiabatic dynamics simulations of standard scattering problems [J. Chem. Phys. 150, 164101 (2019)]. Here, we study how reliable populations of both adiabatic and diabatic states can be interpreted from BCSH trajectories. Using exact quantum solutions and FSSH results as references, we investigate a series of one-dimensional two-level scattering models and illustrate that excellent time-dependent populations can be obtained by BCSH. Especially, we show that different trajectory analysis strategies produce noticeable differences in different representations. Namely, the method based on active states performs better to get populations of adiabatic states, while the method based on wavefunctions produces more reliable results for populations of diabatic states.
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June 2022
Research Article|
June 01 2022
Interpretation of adiabatic and diabatic populations from trajectories of branching corrected surface hopping†
Xin Guo;
Xin Guo
Key Laboratory of Excited-State Materials of Zhejiang Province, Department of Chemistry, Zhejiang University
, Hangzhou 310027, China
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Jiabo Xu;
Jiabo Xu
Key Laboratory of Excited-State Materials of Zhejiang Province, Department of Chemistry, Zhejiang University
, Hangzhou 310027, China
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Guijie Li;
Guijie Li
Key Laboratory of Excited-State Materials of Zhejiang Province, Department of Chemistry, Zhejiang University
, Hangzhou 310027, China
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Linjun Wang
Linjun Wang
*
Key Laboratory of Excited-State Materials of Zhejiang Province, Department of Chemistry, Zhejiang University
, Hangzhou 310027, China
*Author to whom correspondence should be addressed. E-mail: [email protected]
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Xin Guo
Jiabo Xu
Guijie Li
Linjun Wang
*
Key Laboratory of Excited-State Materials of Zhejiang Province, Department of Chemistry, Zhejiang University
, Hangzhou 310027, China
*Author to whom correspondence should be addressed. E-mail: [email protected]
†
Part of Special Topic “Quantum and Classical Dynamics in Chemistry” in the 32nd Chinese Chemical Society Congress.
Chin. J. Chem. Phys. 35, 488–498 (2022)
Article history
Received:
January 30 2022
Accepted:
March 18 2022
Citation
Xin Guo, Jiabo Xu, Guijie Li, Linjun Wang; Interpretation of adiabatic and diabatic populations from trajectories of branching corrected surface hopping. Chin. J. Chem. Phys. 1 June 2022; 35 (3): 488–498. https://doi.org/10.1063/1674-0068/cjcp2201023
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