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  1. 040 理学部
  2. 0401 学術論文

Approximate forms of the pair-density-functional kinetic energy on the basis of a rigorous expression with coupling-constant integration

http://hdl.handle.net/10091/00020631
3f8d25f7-dc7b-4ecb-9ebd-62f39aa4e06c
名前 / ファイル ライセンス アクション
PhysRevA.90.062511.pdf PhysRevA.90.062511.pdf (808.1 kB)
Item type 学術雑誌論文 / Journal Article(1)
公開日 2018-05-24
タイトル
言語 en
タイトル Approximate forms of the pair-density-functional kinetic energy on the basis of a rigorous expression with coupling-constant integration
言語
言語 eng
資源タイプ
資源 http://purl.org/coar/resource_type/c_6501
タイプ journal article
著者 Higuchi, Katsuhiko

× Higuchi, Katsuhiko

WEKO 105669

Higuchi, Katsuhiko

Search repository
Higuchi, Masahiko

× Higuchi, Masahiko

WEKO 105670

Higuchi, Masahiko

Search repository
信州大学研究者総覧へのリンク
氏名 Higuchi, Masahiko
URL http://soar-rd.shinshu-u.ac.jp/profile/ja.gVfUPeSe.html
出版者
出版者 AMER PHYSICAL SOC
引用
内容記述タイプ Other
内容記述 PHYSICAL REVIEW A. 90(6):062511 (2014)
書誌情報 PHYSICAL REVIEW A

巻 90, 号 6, p. 062511, 発行日 2014-12-15
抄録
内容記述タイプ Abstract
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.
資源タイプ(コンテンツの種類)
内容記述タイプ Other
内容記述 Article
ISSN
収録物識別子タイプ ISSN
収録物識別子 1050-2947
書誌レコードID
収録物識別子タイプ NCID
収録物識別子 AA10764867
DOI
関連識別子
識別子タイプ DOI
関連識別子 https://doi.org/10.1103/PhysRevA.90.062511
関連名称
関連名称 10.1103/PhysRevA.90.062511
権利
権利情報 ©2014 American Physical Society
出版タイプ
出版タイプ VoR
出版タイプResource http://purl.org/coar/version/c_970fb48d4fbd8a85
WoS
表示名 Web of Science
URL http://gateway.isiknowledge.com/gateway/Gateway.cgi?&GWVersion=2&SrcAuth=ShinshuUniv&SrcApp=ShinshuUniv&DestLinkType=FullRecord&DestApp=WOS&KeyUT=000346375900007
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