A stability condition for the Hartree-Fock solution of the infinite one-dimensional system

Kazuyoshi Tanaka, Hiromi Kobayashi, Shozo Yamanaka, Kazunari Yoshizawa, Tokio Yamabe

Research output: Contribution to journalArticle

15 Citations (Scopus)

Abstract

A simplified stability condition for the Hartree-Fock (HF) solution giving the self-consistent field crystal orbitale (SCF-CO) of the infinite one-dimensional system is derived. Since the present formulation, particularly for the systems having nearly or entirely degenerated highest occupied and the lowest unoccupied COs, contains only two physical parameters, that is, the density of states and the Coulomb repulsion integrals both at the Fermi level, it is tractable to examine the stability of the HF solutions of such polymers as well as the ordinary molecular systems. An example of its application to metallic trans-type polyacetylene is also shown.

Original languageEnglish
Pages (from-to)3724-3728
Number of pages5
JournalThe Journal of Chemical Physics
Volume91
Issue number6
DOIs
Publication statusPublished - Jan 1 1989

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Polyacetylenes
polyacetylene
Fermi level
self consistent fields
Polymers
formulations
Crystals
polymers
crystals

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

A stability condition for the Hartree-Fock solution of the infinite one-dimensional system. / Tanaka, Kazuyoshi; Kobayashi, Hiromi; Yamanaka, Shozo; Yoshizawa, Kazunari; Yamabe, Tokio.

In: The Journal of Chemical Physics, Vol. 91, No. 6, 01.01.1989, p. 3724-3728.

Research output: Contribution to journalArticle

Tanaka, Kazuyoshi ; Kobayashi, Hiromi ; Yamanaka, Shozo ; Yoshizawa, Kazunari ; Yamabe, Tokio. / A stability condition for the Hartree-Fock solution of the infinite one-dimensional system. In: The Journal of Chemical Physics. 1989 ; Vol. 91, No. 6. pp. 3724-3728.
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