Fast adaptive flat-histogram ensemble to enhance the sampling in large systems

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	Fast adaptive flat-histogram ensemble to enhance the sampling in large systems
	Xu, S; Zhou, X; Jiang, Y; Wang, YT
刊名	SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY
	2015
卷号	58 期号:9 页码:590501
关键词	molecular dynamics simulations enhanced sampling density of states generalized canonical ensemble flat-histogram ensemble
通讯作者	Zhou, X (reprint author), Univ Chinese Acad Sci, Sch Phys Sci, Beijing 100049, Peoples R China.
英文摘要	An efficient novel algorithm was developed to estimate the Density of States (DOS) for large systems by calculating the ensemble means of an extensive physical variable, such as the potential energy, U, in generalized canonical ensembles to interpolate the interior reverse temperature curve beta S(U) partial derivative S(U)/partial derivative U, where S(U) is the logarithm of the DOS. This curve is computed with different accuracies in different energy regions to capture the dependence of the reverse temperature on U without setting prior grid in the U space. By combining with a U-compression transformation, we decrease the computational complexity from O(N-3/2) in the normal Wang Landau type method to O(N-1/2) in the current algorithm, as the degrees of freedom of system N. The efficiency of the algorithm is demonstrated by applying to Lennard Jones fluids with various N, along with its ability to find different macroscopic states, including metastable states.
学科主题	Physics
类目[WOS]	Physics, Multidisciplinary
关键词[WOS]	DENSITY-OF-STATES ; ALGORITHM
收录类别	SCI
语种	英语
内容类型	期刊论文
源URL	[http://ir.itp.ac.cn/handle/311006/20884]
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	Xu, S,Zhou, X,Jiang, Y,et al. Fast adaptive flat-histogram ensemble to enhance the sampling in large systems[J]. SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY,2015,58(9):590501.
APA	Xu, S,Zhou, X,Jiang, Y,&Wang, YT.(2015).Fast adaptive flat-histogram ensemble to enhance the sampling in large systems.SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY,58(9),590501.
MLA	Xu, S,et al."Fast adaptive flat-histogram ensemble to enhance the sampling in large systems".SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY 58.9(2015):590501.