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| {{Stub-general}}
| | The procedure (See Refererences 1 and 2) is based on the techniques of [[thermodynamic integration]]. |
| There are various methods of computing the [[Helmholtz energy function]] of solid phases.
| | The usual implementations derive from the paper by Frenkel and Ladd (See Ref.1) |
| The most widely used is the procedure based on the techniques of [[thermodynamic integration]]. | | |
| The usual implementations derive from the paper by Frenkel and Ladd <ref>[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''' pp. 3188-3193 (1984)]</ref> which makes use of the [[Einstein crystal]] concept. | |
| Recently, a more efficient formalism has been developed by N. G. Almarza <ref>[http://dx.doi.org/10.1063/1.2746231 N. G. Almarza, "Computation of the free energy of solids", Journal of Chemical Physics '''126''' 211103 (2007)]</ref>.
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| ==See also==
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| *[[Entropy of ice phases]]
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| *[[Gibbs-Duhem integration]]
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| *[[Self-referential method]]
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| == References == | | == References == |
| <references/>
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| '''Related reading'''
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| *[http://dx.doi.org/10.1063/1.1701730 William G. Hoover and Francis H. Ree "Use of Computer Experiments to Locate the Melting Transition and Calculate the Entropy in the Solid Phase", Journal of Chemical Physics '''47''' pp. 4873-4878 (1967)]
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| *[http://dx.doi.org/10.1063/1.1670641 William G. Hoover and Francis H. Ree "Melting Transition and Communal Entropy for Hard Spheres", Journal of Chemical Physics '''49''' pp. 3609-3617 (1968)]
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| *[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)]
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| *[http://dx.doi.org/10.1063/1.2790426 Carlos Vega and Eva G. Noya "Revisiting the Frenkel-Ladd method to compute the free energy of solids: The Einstein molecule approach", Journal of Chemical Physics '''127''' 154113 (2007)]
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| *[http://dx.doi.org/10.1063/1.2794041 Enrique de Miguel, Ramona G. Marguta and Elvira M. del Río "System-size dependence of the free energy of crystalline solids", Journal of Chemical Physics '''127''' 154512 (2007)]
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| *[http://dx.doi.org/10.1063/1.3483899 Tai Boon Tan, Andrew J. Schultz, and David A. Kofke "Efficient calculation of temperature dependence of solid-phase free energies by overlap sampling coupled with harmonically targeted perturbation", Journal of Chemical Physics 133, 134104 (2010)]
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| *[http://dx.doi.org/10.1080/00268976.2015.1005704 Martin B. Sweatman "Comparison of absolute free energy calculation methods for fluids and solids", Molecular Physics '''113''' pp. 1206-1216 (2015)]
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| *[http://dx.doi.org/10.1063/1.4944069 C. Calero1, C. Knorowski and A. Travesset "Determination of anharmonic free energy contributions: Low temperature phases of the Lennard-Jones system", Journal of Chemical Physics '''144''' 124102 (2016)]
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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)] |
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| [[Category: Monte Carlo]] | | |
| | #[http://dx.doi.org/10.1063/1.478426 Junfang Zhang, Ronald Blaak, Emmanuel Trizac, José A. Cuesta, and Daan Frenkel, |
| | "Optimal packing of polydisperse hard-sphere fluids" |
| | The Journal of Chemical Physics '''110''' pp. 5318-5324 (1999 -- Volume 110, Issue 11, pp. 5318-5324 |
| | 10.1063/1.478426 |