Editing Computing the Helmholtz energy function of solids
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There are various methods of computing the [[Helmholtz energy function]] of solid phases. | There are various methods of computing the [[Helmholtz energy function]] of solid phases. | ||
The most widely used is the procedure | The most widely used is the procedure (See References 3 and 4) based on the techniques of [[thermodynamic integration]]. | ||
The usual implementations derive from the paper by Frenkel and Ladd | The usual implementations derive from the paper by Frenkel and Ladd (See Ref.3) which makes use of the [[Einstein crystal]]. | ||
Recently, a more efficient formalism has been developed by N. G. Almarza | Recently, a more efficient formalism has been developed by N. G. Almarza (see Ref. 5). | ||
==See also== | ==See also== | ||
*[[Entropy of ice phases]] | *[[Entropy of ice phases]] | ||
== References == | == References == | ||
#[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)] | |||
#[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)] | |||
#[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)] | |||
#[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)] | |||
#[http://dx.doi.org/10.1063/1.2746231 N. G. Almarza, "Computation of the free energy of solids", Journal of Chemical Physics '''126''', pp 211103-1/3 (2007)] | |||
#[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)] | |||
#[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)] | |||
[[Category: Monte Carlo]] | [[Category: Monte Carlo]] |