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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
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.
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学術雑誌論文 Journal Article
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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
10897690
citation_public_url
http://hdl.handle.net/11094/52404