Computing the Helmholtz energy function of solids

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. 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)