WEKO3
-
RootNode
アイテム
Correlation energy functional in the density-matrix functional theory
http://hdl.handle.net/2237/8742
http://hdl.handle.net/2237/87425c069d30-d7a0-4732-b2f8-e5c78304090f
| 名前 / ファイル | ライセンス | アクション |
|---|---|---|
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 |
|||||
| 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 | ||||||
| 内容記述タイプ | Abstract | |||||
| 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 | |||||
| 出版者 | ||||||
| 出版者 | American Physical Society | |||||
| 言語 | en | |||||
| 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 | ||||||
| 値 | 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 | |||||
