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  1. B200 工学部/工学研究科
  2. B200a 雑誌掲載論文
  3. 学術雑誌

Extension of the fast multipole method for the rectangular cells with an anisotropic partition tree structure

http://hdl.handle.net/2237/0002000043
http://hdl.handle.net/2237/0002000043
ad876065-f7e2-4874-8d40-a755a7c0348f
名前 / ファイル ライセンス アクション
jcc_fmm3power.pdf jcc_fmm3power.pdf (3 MB)
Item type itemtype_ver1(1)
公開日 2021-05-18
タイトル
タイトル Extension of the fast multipole method for the rectangular cells with an anisotropic partition tree structure
言語 en
著者 Andoh, Yoshimichi

× Andoh, Yoshimichi

en Andoh, Yoshimichi

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Yoshii, Noriyuki

× Yoshii, Noriyuki

en Yoshii, Noriyuki

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Okazaki, Susumu

× Okazaki, Susumu

en Okazaki, Susumu

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アクセス権
アクセス権 open access
アクセス権URI http://purl.org/coar/access_right/c_abf2
権利
言語 en
権利情報Resource "This is the peer reviewed version of the following article: [ Andoh, Y, Yoshii, N, Okazaki, S. Extension of the fast multipole method for the rectangular cells with an anisotropic partition tree structure. J Comput Chem. 2020; 41: 1353-1367. https://doi.org/10.1002/jcc.26180], which has been published in final form at [http://doi.org/10.1002/jcc.26180]. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Self-Archiving."
キーワード
主題Scheme Other
主題 anisotropic partition tree
キーワード
主題Scheme Other
主題 fast multipole method
キーワード
主題Scheme Other
主題 high‐performance computing
キーワード
主題Scheme Other
主題 large‐scale systems
キーワード
主題Scheme Other
主題 molecular dynamics calculations
キーワード
主題Scheme Other
主題 rectangular unit cell
内容記述
内容記述 The fast multipole method (FMM) is an order N method for the numerically rigorous calculation of the electrostatic interactions among point charges in a system of interest. The FMM is utilized for massively parallelized software for molecular dynamics (MD) calculations. However, an inconvenient limitation is imposed on the implementation of the FMM: In three‐dimensional case, a cubic MD unit cell is hierarchically divided by the octree partitioning under isotropic periodic boundary conditions along three axes. Here, we extended the FMM algorithm adaptive to a rectangular MD unit cell with different periodicity along the axes by applying an anisotropic hierarchical partitioning. The algorithm was implemented into the parallelized general‐purpose MD calculation software designed for a system with uniform distribution of point charges in the unit cell. The partition tree can be a mixture of binary and ternary branches, the branches being chosen arbitrarily with respect to the coordinate axes at any levels. Errors in the calculated electrostatic interactions are discussed in detail for a selected partition tree structure. The extension enables us to execute MD calculations under more general conditions for the shape of the unit cell, partition tree, and boundary conditions, keeping the accuracy of the calculated electrostatic interactions as high as that with the conventional FMM. An extension of the present FMM algorithm to other prime number branches, such as 5 and 7, is straightforward.
言語 en
内容記述タイプ Abstract
出版者
言語 en
出版者 Wiley
言語
言語 eng
資源タイプ
資源タイプresource http://purl.org/coar/resource_type/c_6501
タイプ journal article
出版タイプ
出版タイプ AM
出版タイプResource http://purl.org/coar/version/c_ab4af688f83e57aa
関連情報
関連タイプ isVersionOf
識別子タイプ DOI
関連識別子 https://doi.org/10.1002/jcc.26180
収録物識別子
収録物識別子タイプ PISSN
収録物識別子 0192-8651
書誌情報 en : Journal of Computational Chemistry

巻 41, 号 14, p. 1353-1367, 発行日 2020-05-30
ファイル公開日
日付 2021-05-30
日付タイプ Available
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