Abstract
A method is described for estimating the free energy and entropy of an assembly of particles. This is done by using Metropolis Monte Carlo techniques to generate energy distributions from which we may calculate the absolute volume of configuration space corresponding to a given energy, and thus the configuration integral. One incidentally obtains the thermodynamic quantities over a wide range of reduced temperature. It is particularly easy to apply the method to particles having hard cores, and calculations are reported for hard spheres with Coulombic forces.
Keywords
Monte Carlo methodStatistical physicsRange (aeronautics)Dynamic Monte Carlo methodSampling (signal processing)Energy (signal processing)Entropy (arrow of time)Hard spheresMonte Carlo molecular modelingMonte Carlo integrationHybrid Monte CarloPhysicsMarkov chain Monte CarloMathematicsThermodynamicsMaterials scienceStatistics
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Publication Info
- Year
- 1972
- Type
- article
- Volume
- 57
- Issue
- 12
- Pages
- 5457-5462
- Citations
- 309
- Access
- Closed
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Cite This
J. P. Valleau,
Damon N. Card
(1972).
Monte Carlo Estimation of the Free Energy by Multistage Sampling.
The Journal of Chemical Physics
, 57
(12)
, 5457-5462.
https://doi.org/10.1063/1.1678245
Identifiers
- DOI
- 10.1063/1.1678245