A mixed deterministic-stochastic algorithm of the branching corrected mean field method for nonadiabatic dynamics

摘要

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. nbsp;Published under an exclusive license by AIP Publishing