Computing the Helmholtz energy function of solids

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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

  1. 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)


  1. [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

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