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

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)391-400
Number of pages10
JournalInternational Journal of Quantum Chemistry
Volume45
Issue number4
DOIs
Publication statusPublished - Jan 1 1993
Externally publishedYes

    Fingerprint

All Science Journal Classification (ASJC) codes

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

Cite this