Forward-backward solution of quantum-classical Liouville equation in the adiabatic mapping basis

作者：Hsieh Chang Yu; Schofield Jeremy; Kapral Raymond^*

来源：Molecular Physics, 2013, 111(22-23): 3546-3554.

DOI：10.1080/00268976.2013.837207

• Liouville equation
• non-adiabatic dynamics
• mixed quantum-classical dynamics

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.

• 出版日期2013-12-1