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Zero potential energy criterion applied to Hartree–Fock wave functions
http://hdl.handle.net/10258/932
http://hdl.handle.net/10258/932cfeb3fc3-de9c-405f-b4ea-5fb2f2572807
名前 / ファイル | ライセンス | アクション |
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57_JCP89_1988_4209.pdf (397.4 kB)
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Item type | 学術雑誌論文 / Journal Article.(1) | |||||
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公開日 | 2012-03-16 | |||||
タイトル | ||||||
言語 | en | |||||
タイトル | Zero potential energy criterion applied to Hartree–Fock wave functions | |||||
言語 | ||||||
言語 | eng | |||||
キーワード | ||||||
言語 | en | |||||
主題Scheme | Other | |||||
主題 | HARTREE-FOCK METHOD | |||||
キーワード | ||||||
言語 | en | |||||
主題Scheme | Other | |||||
主題 | SELF-CONSISTENT FIELD | |||||
キーワード | ||||||
言語 | en | |||||
主題Scheme | Other | |||||
主題 | ELECTRONIC STRUCTURE | |||||
キーワード | ||||||
言語 | en | |||||
主題Scheme | Other | |||||
主題 | WAVE FUNCTIONS | |||||
キーワード | ||||||
言語 | en | |||||
主題Scheme | Other | |||||
主題 | ATOMS | |||||
キーワード | ||||||
言語 | en | |||||
主題Scheme | Other | |||||
主題 | MOLECULES | |||||
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 | |||||
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 | |||||
著者 |
古賀, 俊勝
× 古賀, 俊勝 |
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抄録 | ||||||
内容記述タイプ | Abstract | |||||
内容記述 | The zero potential energy criterion, which is a necessary condition for the exact wave function, is applied to Hartree–Fock wave functions for a closed‐shell system with doubly occupied spatial orbitals. With the help of the known long‐range asymptotic behavior of Hartree–Fock orbitals, we first derive a single‐electron zero potential energy criterion to be satisfied by Hartree–Fock orbitals. The Hartree–Fock wave function is then shown to never satisfy the zero potential energy criterion, which implies that the Hartree–Fock approximation cannot describe the correct long‐range asymptotic behavior of many‐electron wave functions. Some numerical illustrations are given. | |||||
言語 | en | |||||
書誌情報 |
en : The journal of chemical physics 巻 89, 号 7, p. 4209-4211, 発行日 1988-10-01 |
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出版者 | ||||||
言語 | en | |||||
出版者 | American Institute of Physics | |||||
出版者版へのリンク | ||||||
10.1063/1.455688 | ||||||
https://doi.org/10.1063/1.455688 | ||||||
DOI | ||||||
関連タイプ | isIdenticalTo | |||||
識別子タイプ | DOI | |||||
関連識別子 | 10.1063/1.455688 | |||||
論文ID(NAID) | ||||||
関連タイプ | isIdenticalTo | |||||
識別子タイプ | NAID | |||||
関連識別子 | 120003895631 | |||||
日本十進分類法 | ||||||
主題Scheme | NDC | |||||
主題 | 431.19 | |||||
ISSN | ||||||
収録物識別子タイプ | PISSN | |||||
収録物識別子 | 00219606 | |||||
ISSN | ||||||
収録物識別子タイプ | EISSN | |||||
収録物識別子 | 10897690 | |||||
書誌レコードID | ||||||
収録物識別子タイプ | NCID | |||||
収録物識別子 | AA00694991 | |||||
書誌レコードID | ||||||
収録物識別子タイプ | NCID | |||||
収録物識別子 | AA11868256 | |||||
権利 | ||||||
言語 | en | |||||
権利情報 | Copyright 1988 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in J. Chem. Phys. 89, 4209 (1988) and may be found at http://link.aip.org/link/?jcp/89/4209 | |||||
著者版フラグ | ||||||
出版タイプ | VoR | |||||
出版タイプResource | http://purl.org/coar/version/c_970fb48d4fbd8a85 | |||||
フォーマット | ||||||
内容記述タイプ | Other | |||||
内容記述 | application/pdf |