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Approximate forms of the pair-density-functional kinetic energy on the basis of a rigorous expression with coupling-constant integration
https://shinshu.repo.nii.ac.jp/records/43151
https://shinshu.repo.nii.ac.jp/records/4315161741cf0-eb0b-4490-bd9c-7e39e049eb2c
名前 / ファイル | ライセンス | アクション |
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https://soar-ir.repo.nii.ac.jp/?action=repository_action_common_download&item_id=19870&item_no=1&attribute_id=65&file_no=1
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Item type | Journal Article(1) | |||||
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公開日 | 2020-09-04 | |||||
タイトル | ||||||
タイトル | Approximate forms of the pair-density-functional kinetic energy on the basis of a rigorous expression with coupling-constant integration | |||||
作成者(その他言語) |
Higuchi, Katsuhiko
× Higuchi, Katsuhiko× Higuchi, Masahiko |
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公開者(その他言語) | ||||||
姓名 | AMER, PHYSICAL SOC | |||||
書誌情報 |
PHYSICAL REVIEW A 巻 90, 号 6, p. 062511, 発行日 2014-12-15 |
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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 | |||||
アクセス権 | ||||||
アクセス権 | metadata only access | |||||
アクセス権URI | http://purl.org/coar/access_right/c_14cb | |||||
内容記述 | ||||||
内容記述タイプ | Other | |||||
内容記述 | We propose approximate kinetic energy (KE) functionals of the pair-density (PD)-functional theory on the basis of the rigorous expression with the coupling-constant integration (RECCI) that has been recently derived [Phys. Rev. A 85, 062508 (2012)]. These approximate functionals consist of the noninteracting KE and correlation energy terms. It is found that the Thomas-Fermi-Weizsacker functional is shown to be better as the noninteracting KE term than the Thomas-Fermi and Gaussian model functionals. It is also shown that the correlation energy term is also indispensable for the reduction of the KE error, i.e., reductions of both inappropriateness of the approximate functional and error of the resultant PD. Concerning the correlation energy term, we further propose an approximate functional in addition to using the existing familiar functionals. This functional satisfies the scaling property of the KE functional, and yields a reasonable PD in a sense that the KE, electron-electron interaction, and potentials energies tend to be improved with satisfying the virial theorem. The present results not only suggest the usefulness of the RECCI but also provide the guideline for the further improvement of the RECCI-based KE functional. | |||||
日付 | ||||||
日付 | 2018-05-24 | |||||
日付タイプ | Created | |||||
資源タイプ | ||||||
内容記述タイプ | Other | |||||
内容記述 | Article | |||||
その他の資源識別子 | ||||||
内容記述タイプ | Other | |||||
内容記述 | PHYSICAL REVIEW A. 90(6):062511 (2014) | |||||
資源識別子URI | ||||||
識別子 | http://hdl.handle.net/10091/00020631 | |||||
識別子タイプ | HDL | |||||
ISSN | ||||||
収録物識別子タイプ | ISSN | |||||
収録物識別子 | 1050-2947 | |||||
処理レコードID(総合目録DB) | ||||||
収録物識別子タイプ | NCID | |||||
収録物識別子 | AA10764867 | |||||
DOI | ||||||
関連タイプ | isIdenticalTo | |||||
識別子タイプ | DOI | |||||
関連識別子 | http://doi.org/10.1103/PhysRevA.90.062511 | |||||
権利 | ||||||
権利情報 | ©2014 American Physical Society | |||||
権利 | ||||||
権利情報 | ©2014 American Physical Society | |||||
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 |