2009/07/05 by Maxim F. Gelin, M. F. Gelin, Daniel S. Kosov +1
Physics and Astronomy · #Advanced Thermodynamics and Statistical Mechanics #Quantum Electrodynamics and Casimir Effect #Spectroscopy and Quantum Chemical Studies #cond-mat.stat-mech
paper · pdf · doi:10.1063/1.3253799
published as J. Chem. Phys. 131, 164510 (2009)
arxiv created 2009/07/05 · openalex publication_date 2009/10/28 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
We have derived several relations, which allow the evaluation of the system free energy changes in the leading order in variant Planck's over 2pi(2) 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 variant Planck's over 2pi(2) 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.