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Pan, C; Hu, ZH; Hu, ZH (reprint author), Jilin Univ, State Key Lab Supramol Struct & Mat, Changchun 130012, Peoples R China.
Rigorous Error Bounds for Ewald Summation of Electrostatics at Planar Interfaces
发表期刊JOURNAL OF CHEMICAL THEORY AND COMPUTATION
语种英语
关键词Molecular-dynamics Slab Geometries Confined Water Surfaces Simulations Liquids Systems
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.
2014
ISSN1549-9618
卷号10期号:2页码:534-542
学科领域Physics
DOI10.1021/ct400839x
收录类别SCI
项目资助者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] ; 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] ; 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] ; 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]
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被引频次:14[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/311006/15487
专题理论物理所科研产出_SCI论文
通讯作者Hu, ZH (reprint author), Jilin Univ, State Key Lab Supramol Struct & Mat, Changchun 130012, Peoples R China.
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GB/T 7714
Pan, C,Hu, ZH,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,&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.
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