### 抄録

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.

元の言語 | 英語 |
---|---|

ページ（範囲） | 3724-3728 |

ページ数 | 5 |

ジャーナル | The Journal of Chemical Physics |

巻 | 91 |

発行部数 | 6 |

DOI | |

出版物ステータス | 出版済み - 1 1 1989 |

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### All Science Journal Classification (ASJC) codes

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

### これを引用

*The Journal of Chemical Physics*,

*91*(6), 3724-3728. https://doi.org/10.1063/1.456855

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

研究成果: ジャーナルへの寄稿 › 記事

*The Journal of Chemical Physics*, 巻. 91, 番号 6, pp. 3724-3728. https://doi.org/10.1063/1.456855

}

TY - JOUR

T1 - A stability condition for the Hartree-Fock solution of the infinite one-dimensional system

AU - Tanaka, Kazuyoshi

AU - Kobayashi, Hiromi

AU - Yamanaka, Shozo

AU - Yoshizawa, Kazunari

AU - Yamabe, Tokio

PY - 1989/1/1

Y1 - 1989/1/1

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=0040425710&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0040425710&partnerID=8YFLogxK

U2 - 10.1063/1.456855

DO - 10.1063/1.456855

M3 - Article

VL - 91

SP - 3724

EP - 3728

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 6

ER -