期刊
PHYSICAL REVIEW LETTERS
卷 85, 期 24, 页码 5138-5141出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.85.5138
关键词
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We describe a Monte Carlo procedure which allows sampling of the disjoint configuration spaces associated with crystalline and fluid phases, within a single simulation. The method utilizes biased sampling techniques to enhance the probabilities of gateway states tin each phase which are such that a global switch (to the other phase) can be implemented. Equilibrium freezing-point parameters can be determined directly, statistical uncertainties prescribed transparently, and finite-size effects quantified systematically. The method is potentially quite general. We apply it to the freezing of hard spheres.
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