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Classifying variational functions for quasi-one-dimensional systems and incorporating electron correlation

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Abstract

A classification is proposed for the variation functions in the variable localized geminals (VLG) approximation based on the types of variational function in the unrestricted Hartree-Fock (UHF) method for one-dimensional systems. It has been found that functions of VLG type provide better incorporation of electron-correlation effects than do UHF ones. A study has been made on the phase diagram for the electronic states of polyacetylene in relation to the electron-electron parameters in the extrended Hubbard Hamiltonian containing certain types of VLG function.

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Authors and Affiliations

  1. Karpov Physical Chemistry Research Institute, Moscow

    A. L. Chugreev & I. A. Misurkin

Authors
  1. A. L. Chugreev
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  2. I. A. Misurkin
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Translated from Teoreticheskaya i Éksperimental'naya Khimiya, Vol. 23, No. 6, pp. 665–672, November–December, 1987.

We are indebted to V. Ya. Krivnov and A. Yu. Kon for a valuable discussion and to V. M. Pak for providing the optimization program.

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Chugreev, A.L., Misurkin, I.A. Classifying variational functions for quasi-one-dimensional systems and incorporating electron correlation. Theor Exp Chem 23, 613–620 (1988). https://doi.org/10.1007/BF00534601

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  • DOI: https://doi.org/10.1007/BF00534601

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