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Local Approximation of the Correlation Energy Functional in the Density Matrix Functional Theory
http://hdl.handle.net/2237/8743
http://hdl.handle.net/2237/8743a0cf1cae-25b4-4f37-8560-58170d976e9b
名前 / ファイル | ライセンス | アクション |
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Item type | 学術雑誌論文 / Journal Article(1) | |||||
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公開日 | 2007-09-06 | |||||
タイトル | ||||||
タイトル | Local Approximation of the Correlation Energy Functional in the Density Matrix Functional Theory | |||||
言語 | en | |||||
著者 |
Yasuda, Koji
× Yasuda, Koji |
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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: American Physical Society, All rights reserved. | |||||
抄録 | ||||||
内容記述 | A local approximation formula of the correlation energy functional Ec in terms of the first-order reduced density matrix (1-RDM) is presented. With the contracted Schrödinger equation the principal dependence of Ec on the natural occupation numbers ni is identified. Using the effective mass theory, Ec is expressed as a functional of the local density and the local variable, J = Σi√ni(1-ni)|Φi|2 , where Φi are the natural spin orbitals. This local approximation satisfies the homogeneous coordinate scaling relation, gives the exact result for a one-electron system, and is almost free from the exchange energy error. It reproduced about 90% of the correlation energies of atoms and molecules. | |||||
言語 | en | |||||
内容記述タイプ | Abstract | |||||
出版者 | ||||||
言語 | en | |||||
出版者 | American Physical Society | |||||
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/10.1103/PhysRevLett.88.053001 | |||||
書誌情報 |
en : PHYSICAL REVIEW LETTERS 巻 88, 号 5, p. 053001-053001, 発行日 2002-02-04 |
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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/2237/8743 | |||||
識別子タイプ | HDL |