{"title":"A Partition Function Estimator","authors":"Ying-Chih Chiang, Frank Otto, Jonathan W. Essex","doi":"arxiv-2409.02538","DOIUrl":null,"url":null,"abstract":"We propose a simple estimator that allows to calculate the absolute value of\na system's partition function from a finite sampling of its canonical ensemble.\nThe estimator utilizes a volume correction term to compensate the effect that\nthe finite sampling cannot cover the whole configuration space. As a proof of\nconcept, the estimator is applied to calculate the partition function for\nseveral model systems, and the results are compared with the numerically exact\nsolutions. Excellent agreement is found, demonstrating that a solution for an\nefficient calculation of partition functions is possible.","PeriodicalId":501369,"journal":{"name":"arXiv - PHYS - Computational Physics","volume":null,"pages":null},"PeriodicalIF":0.0000,"publicationDate":"2024-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"arXiv - PHYS - Computational Physics","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/arxiv-2409.02538","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 0
Abstract
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.
京公网安备 11010802042870号
京ICP备2023020795号-1
分享
求助内容：
应助结果提醒方式：
扫码关注我们
