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  1. A500 情報学部/情報学研究科・情報文化学部・情報科学研究科
  2. A500a 雑誌掲載論文
  3. 学術雑誌

Correlation energy functional in the density-matrix functional theory

http://hdl.handle.net/2237/8742
http://hdl.handle.net/2237/8742
5c069d30-d7a0-4732-b2f8-e5c78304090f
名前 / ファイル ライセンス アクション
PhysRevA63-32517.pdf PhysRevA63-32517.pdf (111.6 kB)
Item type 学術雑誌論文 / Journal Article(1)
公開日 2007-09-06
タイトル
タイトル Correlation energy functional in the density-matrix functional theory
言語 en
著者 Yasuda, Koji

× Yasuda, Koji

WEKO 19057

en Yasuda, Koji

Search repository
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 new systematic method is presented to construct a correlation energy functional in the density-matrix functional theory. A new exact relation, particle-hole symmetry, is presented, which states that the exact functional gives the same correlation energy for the first-order reduced density matrix (1-RDM) and the corresponding hole 1-RDM. Nakatsuji’s density equations of the first and the second orders together with the decoupling approximation of the 3- and 4-RDMs are solved numerically to examine the properties of the correlation energy functional. This functional, defined as the solution of the set of equations, satisfies Levy’s homogeneous coordinate scaling and the particle-hole symmetry and reproduces about 95% of the correlation energies of several molecules. By expanding these equations in perturbation series the leading term of the correlation energy functional is identified. Numerical analysis shows that this simplified functional, which contains one fitting parameter, reproduces the energies of several molecules accurately. The direction of further study is discussed.
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/PhysRevA.63.032517
書誌情報 en : PHYSICAL REVIEW A

巻 63, 号 3, p. 32517-32517, 発行日 2001-03
フォーマット
application/pdf
著者版フラグ
値 publisher
URI
識別子 http://hdl.handle.net/2237/8742
識別子タイプ HDL
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