分区函数估算器

Ying-Chih Chiang, Frank Otto, Jonathan W. Essex
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引用次数: 0

摘要

我们提出了一种简单的估算器,可以通过对系统的典型集合进行有限采样来计算系统分区函数的绝对值。该估算器利用体积修正项来补偿有限采样无法覆盖整个配置空间的影响。作为概念证明,该估计器被用于计算多个模型系统的分区函数,并将结果与数值精确解进行比较。结果非常吻合,证明了高效计算分区函数的方案是可行的。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
A Partition Function Estimator
We propose a simple estimator that allows to calculate the absolute value of a system's partition function from a finite sampling of its canonical ensemble. The estimator utilizes a volume correction term to compensate the effect that the finite sampling cannot cover the whole configuration space. As a proof of concept, the estimator is applied to calculate the partition function for several model systems, and the results are compared with the numerically exact solutions. Excellent agreement is found, demonstrating that a solution for an efficient calculation of partition functions is possible.
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