Computing the Helmholtz energy function of solids: Difference between revisions
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#[http://dx.doi.org/10.1063/1.448024 Daan Frenkel and Anthony J. C. Ladd, "New Monte Carlo method to compute the free energy of arbitrary solids. Application to the fcc and hcp phases of hard spheres", Journal of Chemical Physics '''81''' October, pp. 3188-3193 (1984)] | #[http://dx.doi.org/10.1063/1.448024 Daan Frenkel and Anthony J. C. Ladd, "New Monte Carlo method to compute the free energy of arbitrary solids. Application to the fcc and hcp phases of hard spheres", Journal of Chemical Physics '''81''' October, pp. 3188-3193 (1984)] | ||
#[http://dx.doi.org/10.1063/1.481102 J. M. Polson, E. Trizac, S. Pronk, and D. Frenkel, "Finite-size corrections to the free energies of crystalline solids", The Journal of Chemical Physics 112, pp. 5339-5342 (2000)] | |||
[Category: Monte Carlo]] | [Category: Monte Carlo]] | ||
Revision as of 15:13, 28 March 2007
The procedure (See Refererences 1 and 2) is based on the techniques of thermodynamic integration. The usual implementations derive from the paper by Frenkel and Ladd (See Ref.1)
References
- Daan Frenkel and Anthony J. C. Ladd, "New Monte Carlo method to compute the free energy of arbitrary solids. Application to the fcc and hcp phases of hard spheres", Journal of Chemical Physics 81 October, pp. 3188-3193 (1984)
- J. M. Polson, E. Trizac, S. Pronk, and D. Frenkel, "Finite-size corrections to the free energies of crystalline solids", The Journal of Chemical Physics 112, pp. 5339-5342 (2000)
[Category: Monte Carlo]]