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Density fitting for the decomposition of three-electron integrals in explicitly correlated electronic structure theory
http://hdl.handle.net/2237/7063
http://hdl.handle.net/2237/706349372ce5-9401-4f31-b0b5-98c44ad7d485
名前 / ファイル | ライセンス | アクション |
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JChemPhys_119_5358.pdf (84.5 kB)
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Item type | 学術雑誌論文 / Journal Article(1) | |||||
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公開日 | 2006-10-25 | |||||
タイトル | ||||||
タイトル | Density fitting for the decomposition of three-electron integrals in explicitly correlated electronic structure theory | |||||
言語 | en | |||||
著者 |
Ten-no, Seiichiro
× Ten-no, Seiichiro× Manby, Frederick R. |
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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 | Copyright (2003) 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. | |||||
抄録 | ||||||
内容記述 | It is shown that the convergence of R12-type explicitly correlated electronic structure theories can be improved by rearranging the three-electron integrals before using a resolution of the identity to decompose them into expressions involving only two-electron integrals. The new scheme is illustrated for some test systems within the explicitly correlated second order many-body perturbation theory. | |||||
言語 | en | |||||
内容記述タイプ | Abstract | |||||
出版者 | ||||||
言語 | en | |||||
出版者 | American Institute of Physics | |||||
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 | VoR | |||||
出版タイプResource | http://purl.org/coar/version/c_970fb48d4fbd8a85 | |||||
DOI | ||||||
関連タイプ | isVersionOf | |||||
識別子タイプ | DOI | |||||
関連識別子 | https://doi.org/10.1063/1.1600431 | |||||
ISSN | ||||||
収録物識別子タイプ | PISSN | |||||
収録物識別子 | 0021-9606 | |||||
書誌情報 |
en : The Journal of Chemical Physics 巻 119, 号 11, p. 5358-5363, 発行日 2003-09-15 |
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フォーマット | ||||||
application/pdf | ||||||
著者版フラグ | ||||||
値 | publisher | |||||
URI | ||||||
識別子 | http://hdl.handle.net/2237/7063 | |||||
識別子タイプ | HDL |