Comparison of Two Efficient Methods for Calculating Partition Functions

doi:10.3390/e21111050

	Comparison of Two Efficient Methods for Calculating Partition Functions
	Gong, Le-Cheng 1,2; Ning, Bo-Yuan 3; Weng, Tsu-Chien 3,4; Ning, Xi-Jing 1,2
刊名	ENTROPY
	2019-11-01
卷号	21 期号:11 页码:9
关键词	partition function statistical physics molecular dynamics simulations
DOI	10.3390/e21111050
通讯作者	Ning, Xi-Jing(xjning@fudan.edu.cn)
英文摘要	In the long-time pursuit of the solution to calculating the partition function (or free energy) of condensed matter, Monte-Carlo-based nested sampling should be the state-of-the-art method, and very recently, we established a direct integral approach that works at least four orders faster. In present work, the above two methods were applied to solid argon at temperatures up to 300 K. The derived internal energy and pressure were compared with the molecular dynamics simulation as well as experimental measurements, showing that the calculation precision of our approach is about 10 times higher than that of the nested sampling method.
资助项目	National Natural Science Foundation of China[21727801]
WOS关键词	PHASE-TRANSITIONS ; FREE-ENERGY ; SIMULATIONS ; DENSITY ; PRESSURE ; ALGORITHM
WOS研究方向	Physics
语种	英语
出版者	MDPI
WOS记录号	WOS:000502145000023
资助机构	National Natural Science Foundation of China
内容类型	期刊论文
源URL	[http://119.78.100.186/handle/113462/141339]
专题	中国科学院近代物理研究所
通讯作者	Ning, Xi-Jing
作者单位	1.Fudan Univ, Inst Modern Phys, Shanghai 200433, Peoples R China 2.Fudan Univ, Appl Ion Beam Phys Lab, Shanghai 200433, Peoples R China 3.Ctr High Pressure Sci & Technol Adv Res, Shanghai 202103, Peoples R China 4.ShanghaiTech Univ, Sch Phys Sci & Technol, Shanghai 201210, Peoples R China
推荐引用方式 GB/T 7714	Gong, Le-Cheng,Ning, Bo-Yuan,Weng, Tsu-Chien,et al. Comparison of Two Efficient Methods for Calculating Partition Functions[J]. ENTROPY,2019,21(11):9.
APA	Gong, Le-Cheng,Ning, Bo-Yuan,Weng, Tsu-Chien,&Ning, Xi-Jing.(2019).Comparison of Two Efficient Methods for Calculating Partition Functions.ENTROPY,21(11),9.
MLA	Gong, Le-Cheng,et al."Comparison of Two Efficient Methods for Calculating Partition Functions".ENTROPY 21.11(2019):9.