ShanghaiTech University Knowledge Management System
Comparison of Two Efficient Methods for Calculating Partition Functions | |
2019-11 | |
发表期刊 | ENTROPY |
ISSN | 1099-4300 |
卷号 | 21期号:11 |
发表状态 | 已发表 |
DOI | 10.3390/e21111050 |
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. |
关键词 | partition function statistical physics molecular dynamics simulations |
URL | 查看原文 |
收录类别 | SCI ; SCIE |
语种 | 英语 |
资助项目 | National Natural Science Foundation of China[21727801] |
WOS研究方向 | Physics |
WOS类目 | Physics, Multidisciplinary |
WOS记录号 | WOS:000502145000023 |
出版者 | MDPI |
WOS关键词 | PHASE-TRANSITIONS ; FREE-ENERGY ; SIMULATIONS ; DENSITY ; PRESSURE ; ALGORITHM |
原始文献类型 | Article |
引用统计 | |
文献类型 | 期刊论文 |
条目标识符 | https://kms.shanghaitech.edu.cn/handle/2MSLDSTB/104980 |
专题 | 物质科学与技术学院 大科学中心_PI研究组_翁祖谦组 |
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). |
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). |
MLA | Gong, Le-Cheng,et al."Comparison of Two Efficient Methods for Calculating Partition Functions".ENTROPY 21.11(2019). |
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