title: An approach for generating trajectory-based dynamics which conserves the canonical distribution in the phase space formulation of quantum mechanics. I. Theories.
abstract: We have reformulated and generalized our recent work [J. Liu and W. H. Miller, J. Chem. Phys. 126, 234110 (2007)] into an approach for generating a family of trajectory-based dynamics methods in the phase space formulation of quantum mechanics. The approach (equilibrium Liouville dynamics) is in the spirit of Liouville's theorem in classical mechanics. The trajectory-based dynamics is able to conserve the quantum canonical distribution for the thermal equilibrium system and approaches classical dynamics in the classical (ℏ → 0), high temperature (β → 0), and harmonic limits. Equilibrium Liouville dynamics provides the framework for the development of novel theoretical∕computational tools for studying quantum dynamical effects in large∕complex molecular systems.
authors.affiliation: Department of Chemistry, University of California, Chemical Science Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720-1460, USA. jianliu@berkeley.edu
authors.forename: Jian
authors.initials: J
authors.lastname: Liu
authors.forename: William H
authors.initials: WH
authors.lastname: Miller