Extended hydrodynamic approach to quantum-classical nonequilibrium evolution. I. Theory

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TitleExtended hydrodynamic approach to quantum-classical nonequilibrium evolution. I. Theory
Publication TypeJournal Article
Year of Publication2011
AuthorsBousquet, D, Hughes KH, Micha DA, Burghardt I
JournalJournal of Chemical Physics
Volume134
Issue6
Date PublishedFeb
ISBN Number0021-9606
Accession NumberISI:000287327400017
Abstract

A mixed quantum-classical formulation is developed for a quantum subsystem in strong interaction with an N-particle environment, to be treated as classical in the framework of a hydrodynamic representation. Starting from the quantum Liouville equation for the N-particle distribution and the corresponding reduced single-particle distribution, exact quantum hydrodynamic equations are obtained for the momentum moments of the single-particle distribution coupled to a discretized quantum subsystem. The quantum-classical limit is subsequently taken and the resulting hierarchy of equations is further approximated by various closure schemes. These include, in particular, (i) a Grad-Hermite-type closure, (ii) a Gaussian closure at the level of a quantum-classical local Maxwellian distribution, and (iii) a dynamical density functional theory approximation by which the hydrodynamic pressure term is replaced by a free energy functional derivative. The latter limit yields a mixed quantum-classical formulation which has previously been introduced by I. Burghardt and B. Bagchi, Chem. Phys. 134, 343 (2006). (C) 2011 American Institute of Physics. [doi:10.1063/1.3553174]

URL<Go to ISI>://000287327400017
DOI10.1063/1.3553174
Short TitleExtended hydrodynamic approach to quantum-classical nonequilibrium evolution. I. Theory
Unit: 
UMR 8640