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Unrestricted Hartree–Fock method for infinite systems with antiferromagnetic array: Analysis of antiferromagnetic state of trans ‐polyacetylene
Author(s) -
Yoshizawa Kazunari,
Ito Akihiro,
Tanaka Kazuyoshi,
Yamabe Tokio
Publication year - 1993
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560450406
Subject(s) - antiferromagnetism , chemistry , polyacetylene , atomic orbital , condensed matter physics , spin (aerodynamics) , ground state , hartree–fock method , physics , quantum mechanics , computational chemistry , thermodynamics , doping , electron
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.