Unrestricted Hartree–Fock method for infinite systems with antiferromagnetic array

Analysis of antiferromagnetic state of trans‐polyacetylene

Kazunari Yoshizawa, Akihiro Ito, Kazuyoshi Tanaka, Tokio Yamabe

研究成果: ジャーナルへの寄稿記事

2 引用 (Scopus)

抄録

An improved unrestricted Hartree–Fock UHF crystal orbital method for infinite one‐dimensional systems having antiferromagnetic spin array is presented. This variational version of the UHF method is composed of two steps of self‐consistent‐field SCF calculations. The second SCF equation is to be solved using the canonical transformation between specific crystal orbitals around the Fermi level of the first conventional SCF solution. The energy gain and the forbidden band gap (correlation gap) associated with the hypothetical antiferromagnetic state of trans‐polyacetylene are examined as an example. © 1993 John Wiley & Sons, Inc.

元の言語英語
ページ(範囲)391-400
ページ数10
ジャーナルInternational Journal of Quantum Chemistry
45
発行部数4
DOI
出版物ステータス出版済み - 1 1 1993

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self consistent fields
Crystals
Fermi level
forbidden bands
orbitals
Energy gap
crystals
energy

All Science Journal Classification (ASJC) codes

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

これを引用

Unrestricted Hartree–Fock method for infinite systems with antiferromagnetic array : Analysis of antiferromagnetic state of trans‐polyacetylene. / Yoshizawa, Kazunari; Ito, Akihiro; Tanaka, Kazuyoshi; Yamabe, Tokio.

:: International Journal of Quantum Chemistry, 巻 45, 番号 4, 01.01.1993, p. 391-400.

研究成果: ジャーナルへの寄稿記事

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