Zero-multipole summation method for efficiently estimating electrostatic interactions in molecular system

Fukuda, Ikuo

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タイトル	Zero-multipole summation method for efficiently estimating electrostatic interactions in molecular system
著者	Fukuda, Ikuo Fukuda, Ikuo
内容	The following article appeared in J. Chem. Phys. 139, 174107 (2013) and may be found at http://scitation.aip.org/content/aip/journal/jcp/139/17/10.1063/1.4827055
抄録	The zero-multipole summation method has been developed to efficiently evaluate the electrostatic Coulombic interactions of a point charge system. This summation prevents the electrically non-neutral multipole states that may artificially be generated by a simple cutoff truncation, which often causes large amounts of energetic noise and significant artifacts. The resulting energy function is represented by a constant term plus a simple pairwise summation, using a damped or undamped Coulombic pair potential function along with a polynomial of the distance between each particle pair. Thus, the implementation is straightforward and enables facile applications to high-performance computations. Any higher-order multipole moment can be taken into account in the neutrality principle, and it only affects the degree and coefficients of the polynomial and the constant term. The lowest and second moments correspond respectively to the Wolf zero-charge scheme and the zero-dipole summation scheme, which was previously proposed. Relationships with other non-Ewald methods are discussed, to validate the current method in their contexts. Good numerical efficiencies were easily obtained in the evaluation of Madelung constants of sodium chloride and cesium chloride crystals.
公開者	AIP Publishing
掲載誌名	The Journal of Chemical Physics
巻	139
開始ページ	174107
刊行年月	2013
ISSN	00219606
ISSN	10897690
URL	http://hdl.handle.net/11094/52403
権利情報	Copyright (2013) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
言語	英語

著者版フラグ	publisher
NII資源タイプ	学術雑誌論文
ローカル資源タイプ	学術雑誌論文
dcmi資源タイプ	text
DCTERMS.bibliographicCitation	The Journal of Chemical Physics.139 P.174107
DC.title	Zero-multipole summation method for efficiently estimating electrostatic interactions in molecular system
DC.creator	Fukuda, Ikuo
DC.publisher	AIP Publishing
DC.language" scheme="DCTERMS.RFC1766	英語
DCTERMS.issued" scheme="DCTERMS.W3CDTF	2013
DC.identifier" scheme="DCTERMS.URI	http://hdl.handle.net/11094/52403
DC.description	The following article appeared in J. Chem. Phys. 139, 174107 (2013) and may be found at http://scitation.aip.org/content/aip/journal/jcp/139/17/10.1063/1.4827055
DCTERMS.abstract	The zero-multipole summation method has been developed to efficiently evaluate the electrostatic Coulombic interactions of a point charge system. This summation prevents the electrically non-neutral multipole states that may artificially be generated by a simple cutoff truncation, which often causes large amounts of energetic noise and significant artifacts. The resulting energy function is represented by a constant term plus a simple pairwise summation, using a damped or undamped Coulombic pair potential function along with a polynomial of the distance between each particle pair. Thus, the implementation is straightforward and enables facile applications to high-performance computations. Any higher-order multipole moment can be taken into account in the neutrality principle, and it only affects the degree and coefficients of the polynomial and the constant term. The lowest and second moments correspond respectively to the Wolf zero-charge scheme and the zero-dipole summation scheme, which was previously proposed. Relationships with other non-Ewald methods are discussed, to validate the current method in their contexts. Good numerical efficiencies were easily obtained in the evaluation of Madelung constants of sodium chloride and cesium chloride crystals.
DC.rights	Copyright (2013) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
citation_title	Zero-multipole summation method for efficiently estimating electrostatic interactions in molecular system
citation_author	Fukuda, Ikuo
citation_publisher	AIP Publishing
citation_language	英語
citation_date	2013
citation_journal_title	The Journal of Chemical Physics
citation_volume	139
citation_firstpage	174107
citation_issn	00219606
citation_issn	10897690
citation_public_url	http://hdl.handle.net/11094/52403

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