Quantum-classical limit of quantum correlation functions.
A quantum-classical limit of the canonical equilibrium time correlation function for a quantum system is derived. The quantum-classical limit for the dynamics is obtained for quantum systems comprising a subsystem of light particles in a bath of heavy quantum particles. In this limit the time evolution of operators is determined by a quantum-classical Liouville operator, but the full equilibrium canonical statistical description of the initial condition is retained. The quantum-classical correlation function expressions derived here provide a way to simulate the transport properties of quantum systems using quantum-classical surface-hopping dynamics combined with sampling schemes for the quantum equilibrium structure of both the subsystem of interest and its environment
Chemical Physics Theory Group, Department of Chemistry, University of Toronto, Toronto, Ontario M5S 3H6, Canada. asergi@chem.utoronto.ca
Alessandro
A
Sergi
Raymond
R
Kapral