ITP OpenIR  > 理论物理所科研产出  > SCI论文
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
Source PublicationJOURNAL OF CHEMICAL THEORY AND COMPUTATION
Language英语
KeywordMolecular-dynamics Slab Geometries Confined Water Surfaces Simulations Liquids Systems
AbstractWe 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
Volume10Issue:2Pages:534-542
Subject AreaPhysics
DOI10.1021/ct400839x
Indexed BySCI
Funding OrganizationNSFC [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]
Citation statistics
Document Type期刊论文
Identifierhttp://ir.itp.ac.cn/handle/311006/15487
Collection理论物理所科研产出_SCI论文
Corresponding AuthorHu, ZH (reprint author), Jilin Univ, State Key Lab Supramol Struct & Mat, Changchun 130012, Peoples R China.
Recommended Citation
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.
Files in This Item:
File Name/Size DocType Version Access License
Rigorous Error Bound(950KB) 开放获取LicenseApplication Full Text
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Pan, C]'s Articles
[Hu, ZH]'s Articles
[Hu, ZH (reprint author), Jilin Univ, State Key Lab Supramol Struct & Mat, Changchun 130012, Peoples R China.]'s Articles
Baidu academic
Similar articles in Baidu academic
[Pan, C]'s Articles
[Hu, ZH]'s Articles
[Hu, ZH (reprint author), Jilin Univ, State Key Lab Supramol Struct & Mat, Changchun 130012, Peoples R China.]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Pan, C]'s Articles
[Hu, ZH]'s Articles
[Hu, ZH (reprint author), Jilin Univ, State Key Lab Supramol Struct & Mat, Changchun 130012, Peoples R China.]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.