Computing the Helmholtz energy function of solids: Difference between revisions

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== References ==  
== References ==  


#[http://dx.doi.org/10.1063/1.1699114  Nicholas Metropolis, Arianna W. Rosenbluth, Marshall N. Rosenbluth, Augusta H. Teller and Edward Teller, "Equation of State Calculations by Fast Computing Machines", Journal of Chemical Physics '''21''' pp.1087-1092  (1953)]
#[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)]

Revision as of 14:01, 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

  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)
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