典型文献
Interpretation of Adiabatic and Diabatic Populations from Trajectories of Branching Corrected Surface Hoppping
文献摘要：
The branching corrected sur-face hopping(BCSH)has been demonstrated as a robust ap-proach to improve the per-formance of the traditional fewest switches surface hop-ping(FSSH)for nonadiabatic dynamics simulations of stan-dard 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 trajec-tory 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.
文献关键词：
中图分类号：
作者姓名：
Xin Guo;Jiabo Xu;Guijie Li;Linjun Wang
作者机构：
Key Laboratory of Excited-State Materials of Zhejiang Province,Department of Chemistry,Zhejiang University,Hangzhou 310027,China
文献出处：
引用格式：
[1]Xin Guo;Jiabo Xu;Guijie Li;Linjun Wang-.Interpretation of Adiabatic and Diabatic Populations from Trajectories of Branching Corrected Surface Hoppping)[J].化学物理学报（英文版）,2022(03):488-498
A类：
Diabatic,Hoppping,BCSH,FSSH
B类：
Interpretation,Adiabatic,Populations,from,Trajectories,Branching,Corrected,Surface,branching,corrected,hopping,has,been,demonstrated,robust,ap,proach,improve,formance,traditional,fewest,switches,surface,nonadiabatic,dynamics,simulations,stan,dard,scattering,problems,Chem,Phys,Here,study,reliable,populations,both,states,can,interpreted,trajectories,Using,exact,quantum,solutions,results,references,investigate,series,one,dimensional,two,level,models,illustrate,that,excellent,dependent,obtained,by,Especially,show,different,tory,analysis,strategies,noticeable,differences,representations,Namely,method,active,performs,better,get,while,wavefunctions,produces,more
AB值：
0.590456
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