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Arbitrary choice of basic variables in density functional theory. II. Illustrative applications
http://hdl.handle.net/10091/16969
http://hdl.handle.net/10091/1696944731b49-ebbf-4d96-919d-f8815a757c52
名前 / ファイル | ライセンス | アクション |
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PhysRevB.69.165118.pdf (113.9 kB)
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Item type | 学術雑誌論文 / Journal Article(1) | |||||
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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 | |||||
DOI | ||||||
識別子タイプ | DOI | |||||
関連識別子 | https://doi.org/10.1103/PhysRevB.69.165118 | |||||
関連名称 | 10.1103/PhysRevB.69.165118 | |||||
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× Higuchi, M |
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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 |
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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 | |||||
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 |