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Automated error control in divide-and-conquer self-consistent field calculations
| 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 https://dx.doi.org/10.1002/jcc.25174. 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) |
| URI: | http://hdl.handle.net/2115/74535 |
| 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)
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Submitter: 小林 正人
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