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Theories and Applications of Mixed Quantum-Classical Non-adiabatic Dynamics
Liang-hui Gao*,Bin-bin Xie,Wei-hai Fang*
Author NameAffiliationE-mail
Liang-hui Gao* Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Beijing 100875, China lhgao@bnu.edu.cn 
Bin-bin Xie Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Beijing 100875, China  
Wei-hai Fang* Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Beijing 100875, China fangwh@bnu.edu.cn 
Abstract:
Electronically non-adiabatic processes are essential parts of photochemical process, collisions of excited species, electron transfer processes, and quantum information processing. Various non-adiabatic dynamics methods and their numerical implementation have been developed in the last decades. This review summarizes the most significant development of mixed quantum-classical methods and their applications which mainly include the Liouville equation, Ehrenfest mean-field, trajectory surface hopping, and multiple spawning methods. The recently developed quantum trajectory mean-field method that accounts for the decoherence corrections in a parameter-free fashion is discussed in more detail.
Key words:  Non-adiabatic dynamics  Mean-field  Surface hopping  Decoherence
FundProject:
混合量子-经典非绝热动力学理论与应用
高靓辉*,谢斌斌,方维海*
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DOI:10.1063/1674-0068/31/cjcp1712234
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