Parallel tempering-cavity-bias algorithm in the Gibbs ensemble

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• 作者：Ortiz ; Vanessa ; Maury-Evertsz ; Johnny R. ; Ló ; pez ; Gustavo E.
• 刊名：Chemical Physics Letters
• 出版年：2003
• 期刊代码：7_00092614
• 类别：ph
• 出版时间：January 17, 2003
• 卷：368
• 期：3-4
• 页码：452-457
• 文件大小：104 K

摘要

A new algorithm in the Gibbs ensemble is presented where statistical sampling is improved by combining the cavity-bias and parallel tempering formalisms. The parallel tempering allows the method to surmount large free energy barriers in the potential energy surface while the cavity-bias technique improves the probability of particle transfer. The method was used to construct Cailletet–Mathias curves for the liquid–vapor equilibrium of a three-dimensional Lennard–Jones fluid. An accurate computation of the critical parameters for this system was obtained. Details about the implementation of the method and a comparison with previous studies are presented.