期刊
CHEMICAL PHYSICS
卷 481, 期 -, 页码 77-83出版社
ELSEVIER
DOI: 10.1016/j.chemphys.2016.05.016
关键词
Nonadiabatic dynamics; Fewest-switches surface hopping; Quantum-classical Liouville equation
资金
- Natural Sciences and Engineering Council of Canada
Fewest-switches surface hopping is studied in the context of quantum-classical Liouville dynamics. Both approaches are mixed quantum-classical theories that provide a way to describe and simulate the nona-diabatic quantum dynamics of many-body systems. Starting from a surface-hopping solution of the quantum-classical Liouville equation, it is shown how fewest-switches dynamics can be obtained by dropping terms that are responsible for decoherence and restricting the nuclear momentum changes that accompany electronic transitions to those events that occur between population states. The analysis provides information on some of the elements that are essential for the construction of accurate and computationally tractable algorithms for nonadiabatic processes. (C) 2016 Elsevier B.V. All rights reserved.
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