Transport properties of quantum-classical systems

Journal Article · Wed Jun 01 04:00:00 EDT 2005 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.1925268· OSTI ID:20722866

Kim, Hyojoon; Kapral, Raymond ^[1]

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1. Chemical Physics Theory Group, Department of Chemistry, University of Toronto, Toronto, Ontario M5S 3H6 (Canada)

Correlation function expressions for calculating transport coefficients for quantum-classical systems are derived. The results are obtained by starting with quantum transport coefficient expressions and replacing the quantum time evolution with quantum-classical Liouville evolution, while retaining the full quantum equilibrium structure through the spectral density function. The method provides a variety of routes for simulating transport coefficients of mixed quantum-classical systems, composed of a quantum subsystem and a classical bath, by selecting different but equivalent time evolution schemes of any operator or the spectral density. The structure of the spectral density is examined for a single harmonic oscillator where exact analytical results can be obtained. The utility of the formulation is illustrated by considering the rate constant of an activated quantum transfer process that can be described by a many-body bath reaction coordinate.

• OSTI ID: 20722866
• Journal Information: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 21 Vol. 122; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
BOLTZMANN-VLASOV EQUATION
CORRELATION FUNCTIONS
EQUILIBRIUM
HARMONIC OSCILLATORS
MANY-BODY PROBLEM
REACTION KINETICS
SPECTRAL DENSITY