Temperature dependence of thermodynamic quantities from simulations at a single temperature
- 21 January 1991
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 66 (3) , 349-352
- https://doi.org/10.1103/physrevlett.66.349
Abstract
A new method is developed for obtaining thermodynamic information over a wide range in parameter space from a series expansion involving the first few cumulants of a distribution function which is generated at one point in parameter space. The method is employed to obtain the temperature dependence of the Gibbs free energy, the enthalpy, and the lattice parameter of a Lennard-Jones crystal from Monte Carlo simulations. Good agreement with independent calculations is found over a temperature range of approximately 75% of the melting temperature.Keywords
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