Molecular dynamics scheme for precise estimation of electrostatic interaction via zero-dipole summation principle

Yonezawa, Yasushige; Nakamura, Haruki; Fukuda, Ikuo

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タイトル	Molecular dynamics scheme for precise estimation of electrostatic interaction via zero-dipole summation principle
著者	Yonezawa, Yasushige Yonezawa, Yasushige
	Nakamura, Haruki Nakamura, Haruki
	Fukuda, Ikuo Fukuda, Ikuo
内容	The following article appeared in J. Chem. Phys. 134, 164107 (2011) and may be found at http://scitation.aip.org/content/aip/journal/jcp/134/16/10.1063/1.3582791
抄録	We propose a novel idea, zero-dipole summation, for evaluating the electrostatic energy of a classical particle system, and have composed an algorithm for effectively utilizing the idea for molecular dynamics. It conceptually prevents the nonzero-charge and nonzero-dipole states artificially generated by a simple cutoff truncation. The resulting energy formula is nevertheless represented by a simple pairwise function sum, which enables facile application to high-performance computation. By following a heuristic approach to derive the current electrostatic energy formula, we developed an axiomatic approach to construct the method consistently. Explorations of the theoretical details of our method revealed the structure of the generated error, and we analyzed it by comparisons with other methods. A numerical simulation using liquidsodium chloride confirmed that the current method with a small damping factor yielded sufficient accuracy with a practical cutoff distance region. The current energy function also conducts stable numerical integration in a liquidMD simulation. Our method is an extension of the charge neutralized summation developed by Wolf et al. [J. Chem. Phys.110, 8254 (1999)]. Furthermore, we found that the current method becomes a generalization of the preaveraged potential method proposed by Yakub and Ronchi [J. Chem. Phys.119, 11556 (2003)], which is based on a viewpoint different from the neutrality. The current study presents these relationships and suggests possibilities for their further applications.
公開者	AIP Publishing
掲載誌名	The Journal of Chemical Physics
巻	134
開始ページ	164107
刊行年月	2011
ISSN	00219606
ISSN	10897690
URL	http://hdl.handle.net/11094/52404
権利情報	Copyright (2011) 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
カテゴリ	学術雑誌論文 Journal Article

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.134 P.164107
DC.title	Molecular dynamics scheme for precise estimation of electrostatic interaction via zero-dipole summation principle
DC.creator	Yonezawa, Yasushige
	Nakamura, Haruki
	Fukuda, Ikuo
DC.publisher	AIP Publishing
DC.language" scheme="DCTERMS.RFC1766	英語
DCTERMS.issued" scheme="DCTERMS.W3CDTF	2011
DC.identifier" scheme="DCTERMS.URI	http://hdl.handle.net/11094/52404
DC.description	The following article appeared in J. Chem. Phys. 134, 164107 (2011) and may be found at http://scitation.aip.org/content/aip/journal/jcp/134/16/10.1063/1.3582791
DCTERMS.abstract	We propose a novel idea, zero-dipole summation, for evaluating the electrostatic energy of a classical particle system, and have composed an algorithm for effectively utilizing the idea for molecular dynamics. It conceptually prevents the nonzero-charge and nonzero-dipole states artificially generated by a simple cutoff truncation. The resulting energy formula is nevertheless represented by a simple pairwise function sum, which enables facile application to high-performance computation. By following a heuristic approach to derive the current electrostatic energy formula, we developed an axiomatic approach to construct the method consistently. Explorations of the theoretical details of our method revealed the structure of the generated error, and we analyzed it by comparisons with other methods. A numerical simulation using liquidsodium chloride confirmed that the current method with a small damping factor yielded sufficient accuracy with a practical cutoff distance region. The current energy function also conducts stable numerical integration in a liquidMD simulation. Our method is an extension of the charge neutralized summation developed by Wolf et al. [J. Chem. Phys.110, 8254 (1999)]. Furthermore, we found that the current method becomes a generalization of the preaveraged potential method proposed by Yakub and Ronchi [J. Chem. Phys.119, 11556 (2003)], which is based on a viewpoint different from the neutrality. The current study presents these relationships and suggests possibilities for their further applications.
DC.rights	Copyright (2011) 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	Molecular dynamics scheme for precise estimation of electrostatic interaction via zero-dipole summation principle
citation_author	Yonezawa, Yasushige
	Nakamura, Haruki
	Fukuda, Ikuo
citation_publisher	AIP Publishing
citation_language	英語
citation_date	2011
citation_journal_title	The Journal of Chemical Physics
citation_volume	134
citation_firstpage	164107
citation_issn	00219606
citation_issn	10897690
citation_public_url	http://hdl.handle.net/11094/52404

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