Affiliation:
1. Key Laboratory of Excited-State Materials of Zhejiang Province, Department of Chemistry, Zhejiang University, Hangzhou 310027, China
Abstract
We present a new algorithm of the branching corrected mean field (BCMF) method for nonadiabatic dynamics [J. Xu and L. Wang, J. Phys. Chem. Lett. 11, 8283 (2020)], which combines the key advantages of the two existed algorithms, i.e., the deterministic BCMF algorithm based on weights of trajectory branches (BCMF-w) and the stochastic BCMF algorithm with random collapse of the electronic wavefunction (BCMF-s). The resulting mixed deterministic–stochastic BCMF algorithm (BCMF-ws) is benchmarked in a series of standard scattering problems with potential wells on the excited-state surfaces, which are common in realistic systems. In all investigated cases, BCMF-ws holds the same high accuracy while the computational time is reduced about two orders of magnitude compared to the original BCMF-w and BCMF-s algorithms, thus promising for nonadiabatic dynamics simulations of general systems.
Funder
National Natural Science Foundation of China
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Cited by
3 articles.
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