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

doi:10.1002/qua.560450406

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 journal › Article › peer-review

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 language	English
Pages (from-to)	391-400
Number of pages	10
Journal	International Journal of Quantum Chemistry
Volume	45
Issue number	4
DOIs	https://doi.org/10.1002/qua.560450406
Publication status	Published - Jan 1 1993
Externally published	Yes

All Science Journal Classification (ASJC) codes

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

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10.1002/qua.560450406

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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. {\textcopyright} 1993 John Wiley & Sons, Inc.",

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T2 - Analysis of antiferromagnetic state of trans‐polyacetylene

AU - Yoshizawa, Kazunari

AU - Ito, Akihiro

AU - Tanaka, Kazuyoshi

AU - Yamabe, Tokio

PY - 1993/1/1

Y1 - 1993/1/1

N2 - 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.

AB - 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.

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Unrestricted Hartree–Fock method for infinite systems with antiferromagnetic array: Analysis of antiferromagnetic state of trans‐polyacetylene

Abstract

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