Free energy calculation of a soft sphere solid using an adaptive, importance sampling Monte Carlo algorithm
✍ Scribed by Robert Kulver
- Publisher
- John Wiley and Sons
- Year
- 1990
- Tongue
- English
- Weight
- 535 KB
- Volume
- 11
- Category
- Article
- ISSN
- 0192-8651
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✦ Synopsis
Using an adaptive, importance sampling Monte Carlo algorithm, the free energy and equation of state of a soft sphere solid are calculated. The Monte Carlo integration technique to be described is unlike standard methods in that it can evaluate directly the partition function and consequently the free energy of a solid. The results for a soft sphere solid are compared with data obtained from a thermodynamic integration method due to Hoover et aL7 The equation of state obtained from Monte Carlo integration is in agreement with Hoover's method while the free energy calculations compare favorably only at densities greater than that of the freezing transition.