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题名: Rigorous Error Bounds for Ewald Summation of Electrostatics at Planar Interfaces
作者: Pan, C ;  Hu, ZH
刊名: JOURNAL OF CHEMICAL THEORY AND COMPUTATION
出版日期: 2014
卷号: 10, 期号:2, 页码:534-542
关键词: MOLECULAR-DYNAMICS ;  SLAB GEOMETRIES ;  CONFINED WATER ;  SURFACES ;  SIMULATIONS ;  LIQUIDS ;  SYSTEMS
学科分类: Physics
DOI: 10.1021/ct400839x
通讯作者: Hu, ZH (reprint author), Jilin Univ, State Key Lab Supramol Struct & Mat, Changchun 130012, Peoples R China.
部门归属: [Pan, Cong; Hu, Zhonghan] Jilin Univ, State Key Lab Supramol Struct & Mat, Changchun 130012, Peoples R China; [Pan, Cong; Hu, Zhonghan] Jilin Univ, Inst Theoret Chem, Changchun 130012, Peoples R China; [Hu, Zhonghan] Chinese Acad Sci, Kavli Inst Theoret Phys China, Beijing 100190, 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.
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]
收录类别: SCI
原文出处: 查看原文
语种: 英语
WOS记录号: WOS:000331342400006
Citation statistics: 
内容类型: 期刊论文
URI标识: http://ir.itp.ac.cn/handle/311006/15487
Appears in Collections:理论物理所2014年知识产出 _期刊论文

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Recommended Citation:
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.
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