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  1. 040 理学部
  2. 0401 学術論文

Arbitrary choice of basic variables in density functional theory. II. Illustrative applications

http://hdl.handle.net/10091/16969
44731b49-ebbf-4d96-919d-f8815a757c52
名前 / ファイル ライセンス アクション
PhysRevB.69.165118.pdf PhysRevB.69.165118.pdf (113.9 kB)
Item type 学術雑誌論文 / Journal Article(1)
公開日 2013-04-23
タイトル
言語 en
タイトル Arbitrary choice of basic variables in density functional theory. II. Illustrative applications
言語
言語 eng
資源タイプ
資源 http://purl.org/coar/resource_type/c_6501
タイプ journal article
著者 Higuchi, K

× Higuchi, K

WEKO 36125

Higuchi, K

Search repository
Higuchi, M

× Higuchi, M

WEKO 36126

Higuchi, M

Search repository
信州大学研究者総覧へのリンク
氏名 Higuchi, M
URL http://soar-rd.shinshu-u.ac.jp/profile/ja.gVfUPeSe.html
出版者
出版者 AMER PHYSICAL SOC
引用
内容記述タイプ Other
内容記述 PHYSICAL REVIEW B. 69(16):165118 (2004)
書誌情報 PHYSICAL REVIEW B

巻 69, 号 16, p. 165118, 発行日 2004-04
抄録
内容記述タイプ Abstract
内容記述 Our recent extended constrained-search theory [M. Higuchi and K. Higuchi, Phys. Rev. B 69, 035113 (2004)] enables us to choose arbitrary quantities as the basic variables of density functional theory. In this paper, we apply it to several cases. In the case in which the occupation matrix of localized orbitals is chosen as a basic variable, we can obtain the single-particle equation which is equivalent to that of the LDA+U method. The theory also leads to the Hartree-Fock-Kohn-Sham equation by letting the exchange energy be a basic variable. Furthermore, if the quantity associated with the density of states near the Fermi level is chosen as a basic variable, the resulting single-particle equation includes the additional potential which could mainly modify the energy-band structures near the Fermi level.
資源タイプ(コンテンツの種類)
内容記述タイプ Other
内容記述 Article
ISSN
収録物識別子タイプ ISSN
収録物識別子 1098-0121
書誌レコードID
収録物識別子タイプ NCID
収録物識別子 AA11187113
DOI
関連識別子
識別子タイプ DOI
関連識別子 https://doi.org/10.1103/PhysRevB.69.165118
関連名称
関連名称 10.1103/PhysRevB.69.165118
権利
権利情報 Copyright© 2004 The American Physical Society
出版タイプ
出版タイプ VoR
出版タイプResource http://purl.org/coar/version/c_970fb48d4fbd8a85
WoS
表示名 Web of Science
URL http://gateway.isiknowledge.com/gateway/Gateway.cgi?&GWVersion=2&SrcAuth=ShinshuUniv&SrcApp=ShinshuUniv&DestLinkType=FullRecord&DestApp=WOS&KeyUT=000221427100030
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