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题名: Parallel Tempering Simulation on Generalized Canonical Ensemble
作者: Xu, S ;  Zhou, X ;  Ou-Yang, ZC
刊名: COMMUNICATIONS IN COMPUTATIONAL PHYSICS
出版日期: 2012
卷号: 12, 期号:5, 页码:1293-1306
关键词: MONTE-CARLO METHOD ;  REPLICA-EXCHANGE ;  MICROCANONICAL ENSEMBLE ;  GAUSSIAN ENSEMBLE
学科分类: Physics
通讯作者: Zhou, X (reprint author), Chinese Acad Sci, Grad Univ, Coll Phys Sci, Beijing 100190, Peoples R China.
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
英文摘要: 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.
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]
收录类别: SCI
原文出处: 查看原文
语种: 英语
WOS记录号: WOS:000306806900001
Citation statistics: 
内容类型: 期刊论文
URI标识: http://ir.itp.ac.cn/handle/311006/15006
Appears in Collections:理论物理所2012年知识产出_期刊论文

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Recommended Citation:
Xu, S,Zhou, X,Ou-Yang, ZC. Parallel Tempering Simulation on Generalized Canonical Ensemble[J]. COMMUNICATIONS IN COMPUTATIONAL PHYSICS,2012,12(5):1293-1306.
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