Symmetrical quasi-classical （SQC） method based on mapping Hamiltonian is an efficient approach that is potentially useful to treat the nonadiabatic dynamics of very large systems. We try to evaluate the performance ...Symmetrical quasi-classical （SQC） method based on mapping Hamiltonian is an efficient approach that is potentially useful to treat the nonadiabatic dynamics of very large systems. We try to evaluate the performance of this method in the ultrafast electron transfer processes involving a few of electronic states and a large number of vibrational modes. The multilayer multiconfigurational time-dependent Hartree （ML-MCTDH） method was used to get the accurate dynamical results for benchmark. Although the population dynamics in the long- time limit show differences in the ML-MCTDH and SQC calculations, the SQC method gives acceptable results.展开更多
基金supported by the Natural Science Foundation of Shandong Province (ZR2010BQ001)the National Natural Science Foundation of China (21273260, 21201174 and 21103213)+1 种基金100 Talents Program of the Chinese Academy of Sciencesthe Director Innovation Foundation of Chinese Academy of Sciences-Qingdao Institute of Bioenergy and Bioprocess Technology~~
文摘Symmetrical quasi-classical （SQC） method based on mapping Hamiltonian is an efficient approach that is potentially useful to treat the nonadiabatic dynamics of very large systems. We try to evaluate the performance of this method in the ultrafast electron transfer processes involving a few of electronic states and a large number of vibrational modes. The multilayer multiconfigurational time-dependent Hartree （ML-MCTDH） method was used to get the accurate dynamical results for benchmark. Although the population dynamics in the long- time limit show differences in the ML-MCTDH and SQC calculations, the SQC method gives acceptable results.
