Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 134, Issue 10, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3555273
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Funding
- National Science Foundation [CHE-0809073]
- Office of Science, Office of Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division, (U.S.) DOE [DE-AC02-05CH11231]
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [809073] Funding Source: National Science Foundation
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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 (h -> 0), high temperature (beta -> 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. (C) 2011 American Institute of Physics. [doi:10.1063/1.3555273]
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