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

摘要

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.