Rigorous Error Bounds for Ewald Summation of Electrostatics at Planar Interfaces

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	Rigorous Error Bounds for Ewald Summation of Electrostatics at Planar Interfaces
	Pan, C ; Hu, ZH
刊名	JOURNAL OF CHEMICAL THEORY AND COMPUTATION
	2014
卷号	10 期号:2 页码:534-542
关键词	MOLECULAR-DYNAMICS SLAB GEOMETRIES CONFINED WATER SURFACES SIMULATIONS LIQUIDS SYSTEMS
ISSN号	1549-9618
通讯作者	Hu, ZH (reprint author), Jilin Univ, State Key Lab Supramol Struct & Mat, Changchun 130012, Peoples R China.
英文摘要	We present a rigorous Ewald summation formula to evaluate the electrostatic interactions in two-dimensionally periodic planar interfaces of three-dimensional systems. By rewriting the Fourier part of the summation formula of the original Ewald2D expression with an explicit order N-2 complexity to a closed form Fourier integral, we find that both the previously developed electrostatic layer correction term and the boundary correction term naturally arise from the expression of a rigorous trapezoidal summation of the Fourier integral part. We derive the exact corrections to the trapezoidal summation in a form of contour integrals offering precise error bounds with given parameter sets of mesh size and system length. Numerical calculations of Madelung constants in model ionic crystals of slab geometry have been performed to support our analytical results.
学科主题	Physics
收录类别	SCI
资助信息	NSFC [91127015, 21103063]; State Key Laboratory of Supramolecular Structure and Materials; State Key Laboratory of Theoretical and Computation Chemistry at Jilin University; Graduate Innovation Fund of Jilin University [20121060]
原文出处	http://dx.doi.org/10.1021/ct400839x
语种	英语
WOS记录号	WOS:000331342400006
公开日期	2014-04-25
内容类型	期刊论文
源URL	[http://ir.itp.ac.cn/handle/311006/15487]
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	Pan, C,Hu, ZH. Rigorous Error Bounds for Ewald Summation of Electrostatics at Planar Interfaces[J]. JOURNAL OF CHEMICAL THEORY AND COMPUTATION,2014,10(2):534-542.
APA	Pan, C,&Hu, ZH.(2014).Rigorous Error Bounds for Ewald Summation of Electrostatics at Planar Interfaces.JOURNAL OF CHEMICAL THEORY AND COMPUTATION,10(2),534-542.
MLA	Pan, C,et al."Rigorous Error Bounds for Ewald Summation of Electrostatics at Planar Interfaces".JOURNAL OF CHEMICAL THEORY AND COMPUTATION 10.2(2014):534-542.