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) which makes use of the Einstein crystal.

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 pp. 3188-3193 (1984)
  2. 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)
  3. N. G. Almarza "Computation of the free enerfy of solids", Journal of Chemical Physics 126 (in press) (2007)
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