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Arbitrary choice of basic variables in density functional theory. II. Illustrative applications
https://hiroshima.repo.nii.ac.jp/records/2008235
https://hiroshima.repo.nii.ac.jp/records/2008235a0705225-3ed8-4c78-996d-90a37f2cea73
| 名前 / ファイル | ライセンス | アクション |
|---|---|---|
PhysRevB_69_165118.pdf (117.0 KB)
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| Item type | デフォルトアイテムタイプ_（フル）(1) | |||||||||
|---|---|---|---|---|---|---|---|---|---|---|
| 公開日 | 2023-03-18 | |||||||||
| タイトル | ||||||||||
| タイトル | Arbitrary choice of basic variables in density functional theory. II. Illustrative applications | |||||||||
| 言語 | en | |||||||||
| 作成者 |
Higuchi, Katsuhiko
× Higuchi, Katsuhiko
× Higuchi, Masahiko
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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 | |||||||||
| 権利情報 | ||||||||||
| 権利情報 | Copyright (c) 2004 American Physical Society. | |||||||||
| 内容記述 | ||||||||||
| 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. | |||||||||
| 言語 | en | |||||||||
| 出版者 | ||||||||||
| 出版者 | American Physical Society | |||||||||
| 言語 | ||||||||||
| 言語 | eng | |||||||||
| 資源タイプ | ||||||||||
| 資源タイプ識別子 | http://purl.org/coar/resource_type/c_6501 | |||||||||
| 資源タイプ | 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 | |||||||||
| 関連情報 | ||||||||||
| 識別子タイプ | DOI | |||||||||
| 関連識別子 | 10.1103/PhysRevB.69.165118 | |||||||||
| 関連情報 | ||||||||||
| 識別子タイプ | DOI | |||||||||
| 関連識別子 | http://dx.doi.org/10.1103/PhysRevB.69.165118 | |||||||||
| 収録物識別子 | ||||||||||
| 収録物識別子タイプ | ISSN | |||||||||
| 収録物識別子 | 1098-0121 | |||||||||
| 収録物識別子 | ||||||||||
| 収録物識別子タイプ | NCID | |||||||||
| 収録物識別子 | AA11187113 | |||||||||
| 開始ページ | ||||||||||
| 開始ページ | 165118-1 | |||||||||
| 書誌情報 |
Physical Review B - Condensed Matter and Materials Physics Physical Review B - Condensed Matter and Materials Physics 巻 69, 号 16, p. 165118-1-165118-10, 発行日 2004-04-28 |
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| 旧ID | 18808 | |||||||||
