| Literature DB >> 26626509 |
Priya V Parandekar1, John C Tully1.
Abstract
We examine the equilibrium limits of self-consistent field (Ehrenfest) mixed quantum-classical dynamics. We derive an analytical expression for the equilibrium mean energy of a multistate quantum oscillator coupled to a classical bath. We show that, at long times, for an ergodic system, the mean energy of the quantum subsystem always exceeds the temperature of the classical bath that drives it. Furthermore, the energy becomes larger as the number of states increases and diverges as the number of quantum levels approaches infinity. We verify these results by simulations.Year: 2006 PMID: 26626509 DOI: 10.1021/ct050213k
Source DB: PubMed Journal: J Chem Theory Comput ISSN: 1549-9618 Impact factor: 6.006