Variational upper and lower bounds on quantum free energy and energy differences via path integral Monte Carlo
Journal Article
·
· Journal of Chemical Physics; (United States)
- Department of Chemistry BG-10, University of Washington, Seattle, Washington 98195 (United States)
A newly developed variational method for obtaining upper and lower bounds on free energy changes is extended to quantum systems. The convergence of the upper and lower bounds is demonstrated for simple test cases in one and three dimensions, using various path integral Monte Carlo methods, including the bead'' method, the Fourier component method, and multigrid techniques.
- OSTI ID:
- 6578431
- Journal Information:
- Journal of Chemical Physics; (United States), Journal Name: Journal of Chemical Physics; (United States) Vol. 102:10; ISSN JCPSA6; ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
664100* -- Theory of Electronic Structure of Atoms & Molecules-- (1992-)
74 ATOMIC AND MOLECULAR PHYSICS
CALCULATION METHODS
ENERGY
FEYNMAN PATH INTEGRAL
FOURIER ANALYSIS
FREE ENERGY
INTEGRALS
MECHANICS
MONTE CARLO METHOD
ONE-DIMENSIONAL CALCULATIONS
PHYSICAL PROPERTIES
QUANTUM MECHANICS
THERMODYNAMIC PROPERTIES
THREE-DIMENSIONAL CALCULATIONS
VARIATIONAL METHODS
74 ATOMIC AND MOLECULAR PHYSICS
CALCULATION METHODS
ENERGY
FEYNMAN PATH INTEGRAL
FOURIER ANALYSIS
FREE ENERGY
INTEGRALS
MECHANICS
MONTE CARLO METHOD
ONE-DIMENSIONAL CALCULATIONS
PHYSICAL PROPERTIES
QUANTUM MECHANICS
THERMODYNAMIC PROPERTIES
THREE-DIMENSIONAL CALCULATIONS
VARIATIONAL METHODS