Forward-backward solution of quantum-classical Liouville equation in the adiabatic mapping basis
Forward-backward solution of quantum-classical Liouville equation in the adiabatic mapping basis
Publication Type:
Journal ArticleSource:
Molecular Physics, Volume 111, Number 22-23, p.3546-3554 (2013)URL:
https://www.scopus.com/inward/record.uri?eid=2-s2.0-84889610614&doi=10.1080%2f00268976.2013.837207&partnerID=40&md5=8116b883cb6a0dea67d6df5c61d6a9d7Keywords:
Adiabatic mapping, Dynamics, Hybrid simulation, Liouville equation, Mean-field, Mixed quantum-classical dynamics, Non-adiabatic dynamics, Quantum subsystems, Quantum-classicalAbstract:
A forward-backward solution of quantum-classical Liouville equation in the adiabatic mapping basis is constructed. The trajectory dynamics of this solution admits an interpretation that is different from that in the quantum subsystem basis and allows one to establish a connection between mean-field and surface-hopping algorithms within the quantum-classical Liouville equation framework. This adiabatic formulation also suggests hybrid simulation schemes that combine aspects of mean-field and surface-hoping dynamics. © 2013 Taylor & Francis.
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