ITP OpenIR  > 2012年知识产出
Parallel Tempering Simulation on Generalized Canonical Ensemble
Xu, S; Zhou, X; Ou-Yang, ZC; Zhou, X (reprint author), Chinese Acad Sci, Grad Univ, Coll Phys Sci, Beijing 100190, Peoples R China.
2012
发表期刊COMMUNICATIONS IN COMPUTATIONAL PHYSICS
ISSN1815-2406
卷号12期号:5页码:1293-1306
摘要Parallel tempering simulation is widely used in enhanced sampling of systems with complex energy surfaces. We hereby introduce generalized canonical ensemble (GCE) instead of the usual canonical ensemble into the parallel tempering to further improve abilities of the simulation technique. GCE utilizes an adapted weight function to obtain a unimodal energy distribution even in phase-coexisting region and then the parallel tempering on GCE yields the steady swap acceptance rates (SARs) instead of the fluctuated SARs in that on canonical ensemble. With the steady SARs, we can facilitate assign the parameters of the parallel tempering simulation to more efficiently reach equilibrium among different phases. We illustrate the parallel tempering simulation on GCE in the phase-coexisting region of 2-dimensional Potts model, a benchmark system for new simulation method developing. The result indicates that the new parallel tempering method is more efficient to estimate statistical quantities (i.e., to sample the conformational space) than the normal parallel tempering, specially in phase-coexisting regions of larger systems.
部门归属[Xu, Shun] S China Univ Technol, Sch Engn & Comp Sci, Guangzhou 510641, Guangdong, Peoples R China; [Xu, Shun] S China Univ Technol, Guangdong Key Lab Comp Network, Guangzhou 510641, Guangdong, Peoples R China; [Xu, Shun; Zhou, Xin] Chinese Acad Sci, Grad Univ, Coll Phys Sci, Beijing 100190, Peoples R China; [Xu, Shun; Zhou, Xin] Asia Pacific Ctr Theoret Phys, Pohang 790784, Gyeongbuk, South Korea; [Ou-Yang, Zhong-Can] Chinese Acad Sci, Inst Theoret Phys, Beijing 100190, Peoples R China
关键词Monte-carlo Method Replica-exchange Microcanonical Ensemble Gaussian Ensemble
学科领域Physics
资助者Chinese Academy of Sciences; Max Planck Society (MPG); Korea Ministry of Education, Science and Technology (MEST); National Basic Research Program of China (973 Program) [2007CB935903] ; Chinese Academy of Sciences; Max Planck Society (MPG); Korea Ministry of Education, Science and Technology (MEST); National Basic Research Program of China (973 Program) [2007CB935903] ; Chinese Academy of Sciences; Max Planck Society (MPG); Korea Ministry of Education, Science and Technology (MEST); National Basic Research Program of China (973 Program) [2007CB935903] ; Chinese Academy of Sciences; Max Planck Society (MPG); Korea Ministry of Education, Science and Technology (MEST); National Basic Research Program of China (973 Program) [2007CB935903]
URL查看原文
收录类别SCI
语种英语
资助者Chinese Academy of Sciences; Max Planck Society (MPG); Korea Ministry of Education, Science and Technology (MEST); National Basic Research Program of China (973 Program) [2007CB935903] ; Chinese Academy of Sciences; Max Planck Society (MPG); Korea Ministry of Education, Science and Technology (MEST); National Basic Research Program of China (973 Program) [2007CB935903] ; Chinese Academy of Sciences; Max Planck Society (MPG); Korea Ministry of Education, Science and Technology (MEST); National Basic Research Program of China (973 Program) [2007CB935903] ; Chinese Academy of Sciences; Max Planck Society (MPG); Korea Ministry of Education, Science and Technology (MEST); National Basic Research Program of China (973 Program) [2007CB935903]
WOS记录号WOS:000306806900001
引用统计
被引频次:7[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.itp.ac.cn/handle/311006/15006
专题2012年知识产出
通讯作者Zhou, X (reprint author), Chinese Acad Sci, Grad Univ, Coll Phys Sci, Beijing 100190, Peoples R China.
推荐引用方式
GB/T 7714
Xu, S,Zhou, X,Ou-Yang, ZC,et al. Parallel Tempering Simulation on Generalized Canonical Ensemble[J]. COMMUNICATIONS IN COMPUTATIONAL PHYSICS,2012,12(5):1293-1306.
APA Xu, S,Zhou, X,Ou-Yang, ZC,&Zhou, X .(2012).Parallel Tempering Simulation on Generalized Canonical Ensemble.COMMUNICATIONS IN COMPUTATIONAL PHYSICS,12(5),1293-1306.
MLA Xu, S,et al."Parallel Tempering Simulation on Generalized Canonical Ensemble".COMMUNICATIONS IN COMPUTATIONAL PHYSICS 12.5(2012):1293-1306.
条目包含的文件
文件名称/大小 文献类型 版本类型 开放类型 使用许可
Parallel Tempering S(350KB) 开放获取使用许可请求全文
个性服务
推荐该条目
保存到收藏夹
查看访问统计
导出为Endnote文件
谷歌学术
谷歌学术中相似的文章
[Xu, S]的文章
[Zhou, X]的文章
[Ou-Yang, ZC]的文章
百度学术
百度学术中相似的文章
[Xu, S]的文章
[Zhou, X]的文章
[Ou-Yang, ZC]的文章
必应学术
必应学术中相似的文章
[Xu, S]的文章
[Zhou, X]的文章
[Ou-Yang, ZC]的文章
相关权益政策
暂无数据
收藏/分享
所有评论 (0)
暂无评论
 

除非特别说明,本系统中所有内容都受版权保护,并保留所有权利。