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Freezing by Monte Carlo phase switch

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PHYSICAL REVIEW LETTERS
卷 85, 期 24, 页码 5138-5141

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AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.85.5138

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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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