Direct calculation of solid-liquid equilibria from density-of-states Monte Carlo simulations
نویسندگان
چکیده
منابع مشابه
Direct calculation of solid-liquid equilibria from density-of-states Monte Carlo simulations.
A density-of-states Monte Carlo method is proposed for simulations of solid-liquid phase equilibria. A modified Wang-Landau density-of-states sampling approach is used to perform a random walk in regions of potential energy and volume relevant to solid-liquid equilibrium. The method provides a direct estimate of the relative density of states [Omega(U,V)] and thus the relative free energy withi...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2005
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.1874792