Calculation of semiclassical free energy differences along nonequilibrium classical trajectories

Gelin, M.F., and Kosov, D.S. (2009) Calculation of semiclassical free energy differences along nonequilibrium classical trajectories. Journal of Chemical Physics, 131. 164510. pp. 1-5.

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DOI: 10.1063/1.3253799

View at Publisher Website: http://dx.doi.org/10.1063/1.3253799

Abstract

We have derived several relations, which allow the evaluation of the system free energy changes in the leading order in ℏ2 along classically generated trajectories. The results are formulated in terms of purely classical Hamiltonians and trajectories, so that semiclassical partition functions can be computed, e.g., via classical molecular dynamics simulations. The Hamiltonians, however, contain additional potential-energy terms, which are proportional to ℏ2 and are temperature-dependent. We discuss the influence of quantum interference on the nonequilibrium work and problems with unambiguous definition of the semiclassical work operator.


Item ID:	26200
Item Type:	Article (Research - C1)
ISSN:	1089-7690
Date Deposited:	11 Apr 2013 01:18
FoR Codes:	02 PHYSICAL SCIENCES > 0202 Atomic, Molecular, Nuclear, Particle and Plasma Physics > 020201 Atomic and Molecular Physics @ 50% 03 CHEMICAL SCIENCES > 0307 Theoretical and Computational Chemistry > 030704 Statistical Mechanics in Chemistry @ 50%
SEO Codes:	97 EXPANDING KNOWLEDGE > 970102 Expanding Knowledge in the Physical Sciences @ 100%
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