Liang-hui Gao, Bin-bin Xie, Wei-hai Fang. Theories and Applications of Mixed Quantum-Classical Non-adiabatic Dynamics[J]. Chinese Journal of Chemical Physics , 2018, 31(1): 12-26. doi: 10.1063/1674-0068/31/cjcp1712234
Citation: Liang-hui Gao, Bin-bin Xie, Wei-hai Fang. Theories and Applications of Mixed Quantum-Classical Non-adiabatic Dynamics[J]. Chinese Journal of Chemical Physics , 2018, 31(1): 12-26. doi: 10.1063/1674-0068/31/cjcp1712234

Theories and Applications of Mixed Quantum-Classical Non-adiabatic Dynamics

doi: 10.1063/1674-0068/31/cjcp1712234
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  • Corresponding author: Liang-hui Gao, E-mail:lhgao@bnu.edu.cn; Wei-hai Fang, E-mail:fangwh@bnu.edu.cn
  • Received Date: 2017-12-06
  • Accepted Date: 2018-01-06
  • Publish Date: 2018-02-27
  • 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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