Computation of the free energy of solids

Almarza, N. G.
June 2007
Journal of Chemical Physics;6/7/2007, Vol. 126 Issue 21, p211103
Academic Journal
We present a procedure to compute the absolute free energy of solid phases by Monte Carlo simulation. The method is based on the so-called “Einstein-crystal” method of Frenkel and Ladd [J. Chem. Phys. 81, 3188 (1984)]. The new technique is more general and simplifies the calculation for systems with hard core interactions. In addition, the reference Einstein crystal is built up to fulfill translational invariance, which seems to reduce the system size dependence of the results.


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