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Automated error control in divide-and-conquer self-consistent field calculations

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Title: Automated error control in divide-and-conquer self-consistent field calculations
Authors: Kobayashi, Masato Browse this author
Fujimori, Toshikazu Browse this author
Taketsugu, Tetsuya Browse this author →KAKEN DB
Keywords: linear-scaling calculation
energy-based error estimation
two-layer buffer region
parallel computation
Issue Date: 5-Jun-2018
Publisher: John Wiley & Sons
Journal Title: Journal of computational chemistry
Volume: 39
Issue: 15
Start Page: 909
End Page: 916
Publisher DOI: 10.1002/jcc.25174
Abstract: In linear-scaling divide-and-conquer (DC) electronic structure calculations, a buffer region is used to control the error introduced by the DC approximation. In this study, an energy-based error estimation scheme is proposed for the DC self-consistent field method with a two-layer buffer region scheme. Based on this scheme, a procedure to automatically determine the appropriate buffer region in the DC method is proposed. It was confirmed that the present method works satisfactorily in calculations of water clusters and proteins, although its performance was insufficient for the calculation of a delocalized graphene system. (c) 2018 Wiley Periodicals, Inc.
Rights: This is the peer reviewed version of the following article: Journal of computational chemistry. Volume39, Issue15. June 5, 2018. Pages 909-916 which has been published in final form at This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Use of Self-Archived Versions.
Type: article (author version)
Appears in Collections:理学院・理学研究院 (Graduate School of Science / Faculty of Science) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)

Submitter: 小林 正人

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