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Arbitrary choice of basic variables in density functional theory : Formalism
https://hiroshima.repo.nii.ac.jp/records/2008232
https://hiroshima.repo.nii.ac.jp/records/20082322b34437d-196e-4dd6-8e03-8c98d3767cdf
| 名前 / ファイル | ライセンス | アクション |
|---|---|---|
PhysRevB_69_035113.pdf (101.7 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 : Formalism | |||||||||
| 言語 | en | |||||||||
| 作成者 |
Higuchi, Masahiko
× Higuchi, Masahiko
× Higuchi, Katsuhiko
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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 | The Hohenberg-Kohn theorem of the density functional theory (DFT) is extended by modifying the Levy constrained-search formulation. The theorem allows us to choose arbitrary physical quantities as basic variables which determine the ground-state properties of the system. Moreover, the theorem establishes a minimum principle with respect to variations in chosen basic variables as well as with respect to variations in the density. By using this theorem, self-consistent single-particle equations are derived. N single-particle orbitals introduced reproduce not only the electron density but also arbitrary physical quantities which are chosen as basic variables. The validity of the theory is confirmed by examples where the spin density or paramagnetic current density is chosen as one of basic variables. The resulting single-particle equations coincide with the Kohn-Sham equations of the spin-density functional theory or current-density functional theory, respectively. By choosing basic variables appropriate to the system, the present theory can describe the ground-state properties more efficiently than the conventional DFT. | |||||||||
| 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.69.035113 | |||||||||
| 関連情報 | ||||||||||
| 識別子タイプ | DOI | |||||||||
| 関連識別子 | http://dx.doi.org/10.1103/PhysRevB.69.035113 | |||||||||
| 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 | 035113-1 | |||||||||
| 書誌情報 |
Physical Review B - Condensed Matter and Materials Physics Physical Review B - Condensed Matter and Materials Physics 巻 69, 号 3, p. 035113-1-035113-9, 発行日 2004-01-28 |
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| 旧ID | 18807 | |||||||||
