Parallel Tempering Simulation on Generalized Canonical Ensemble

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	Parallel Tempering Simulation on Generalized Canonical Ensemble
	Ou-Yang, ZC
刊名	COMMUNICATIONS IN COMPUTATIONAL PHYSICS
	2012
卷号	12 期号:5 页码:1293-1306
关键词	MONTE-CARLO METHOD REPLICA-EXCHANGE MICROCANONICAL ENSEMBLE GAUSSIAN ENSEMBLE
ISSN号	1815-2406
通讯作者	Zhou, X (reprint author), Chinese Acad Sci, Grad Univ, Coll Phys Sci, 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.
学科主题	Physics
收录类别	SCI
资助信息	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]
原文出处	http://dx.doi.org/10.4208/cicp.120811.200112a
语种	英语
WOS记录号	WOS:000306806900001
公开日期	2014-04-25
内容类型	期刊论文
源URL	[http://ir.itp.ac.cn/handle/311006/15006]
专题	理论物理研究所_理论物理所1978-2010年知识产出
推荐引用方式 GB/T 7714	Ou-Yang, ZC. Parallel Tempering Simulation on Generalized Canonical Ensemble[J]. COMMUNICATIONS IN COMPUTATIONAL PHYSICS,2012,12(5):1293-1306.
APA	Ou-Yang, ZC.(2012).Parallel Tempering Simulation on Generalized Canonical Ensemble.COMMUNICATIONS IN COMPUTATIONAL PHYSICS,12(5),1293-1306.
MLA	Ou-Yang, ZC."Parallel Tempering Simulation on Generalized Canonical Ensemble".COMMUNICATIONS IN COMPUTATIONAL PHYSICS 12.5(2012):1293-1306.