Theories and Applications of Mixed Quantum-Classical Non-adiabatic Dynamics |
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| Authors: | Liang-hui Gao Bin-bin Xie Wei-hai Fang |
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| Affiliation: | Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Beijing 100875, China |
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| 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. |
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| Keywords: | Non-adiabatic dynamics Mean-field Surface hopping Decoherence |
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