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• W2043134533 abstract "The conditions under which quantum-classical Liouville dynamics may be reduced to a master equation are investigated. Systems that can be partitioned into a quantum-classical subsystem interacting with a classical bath are considered. Starting with an exact non-Markovian equation for the diagonal elements of the density matrix, an evolution equation for the subsystem density matrix is derived. One contribution to this equation contains the bath average of a memory kernel that accounts for all coherences in the system. It is shown to be a rapidly decaying function, motivating a Markovian approximation on this term in the evolution equation. The resulting subsystem density matrix equation is still non-Markovian due to the fact that bath degrees of freedom have been projected out of the dynamics. Provided the computation of non-equilibrium average values or correlation functions is considered, the non-Markovian character of this equation can be removed by lifting the equation into the full phase space of the system. This leads to a trajectory description of the dynamics where each fictitious trajectory accounts for decoherence due to the bath degrees of freedom. The results are illustrated by computations of the rate constant of a model nonadiabatic chemical reaction." @default.
• W2043134533 created "2016-06-24" @default.
• W2043134533 creator A5041147881 @default.
• W2043134533 creator A5043382544 @default.
• W2043134533 date "2007-03-20" @default.
• W2043134533 modified "2023-09-27" @default.
• W2043134533 title "Decoherence and quantum-classical master equation dynamics" @default.
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• W2043134533 doi "https://doi.org/10.1063/1.2567164" @default.
• W2043134533 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/17381198" @default.
• W2043134533 hasPublicationYear "2007" @default.
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