Computation of the free energy of solids.
نویسنده
چکیده
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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ورودعنوان ژورنال:
- The Journal of chemical physics
دوره 126 21 شماره
صفحات -
تاریخ انتشار 2007