Interpretation of Adiabatic and Diabatic Populations from Trajectories of Branching Corrected Surface Hopping  

基于分叉修正面跳跃轨线的绝热和透热布居计算方法

作　　者：Xin Guo Jiabo Xu Guijie Li Linjun Wang 郭欣;徐佳波;李桂杰;王林军(浙江大学化学系,浙江省激发态材料合成与应用重点实验室,杭州310027)

机构地区：[1]Key Laboratory of Excited-State Materials of Zhejiang Province,Department of Chemistry,Zhejiang University,Hangzhou 310027,China

出　　处：《Chinese Journal of Chemical Physics》2022年第3期488-498,I0002,共12页化学物理学报（英文）

基　　金：supported by the National Natural Science Foundation of China(No.21922305 and No.21873080)。

摘　　要：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 timedependent 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.

关 键 词：Surface hopping Trajectory analysis Time-dependent population Branching correction 

分 类 号：O414.1[理学—理论物理]