Computation of LCAO wave functions for ground states of polymers and solids

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    Résumé

    The LCAO form of the Hartree–Fock method is discussed in its application to crystals. General formulae are given for obtaining Fourier coefficient of electronic density (in direct space) as well as of the band structure (in momentum space). Finally, it is shown that in its LCAO form, Slater–Hartree–Fock equations are very simple and that this method is of interest for numerical applications. Special integrals occurring in this formalism are evaluated for a Gaussian basis in the last part of this paper.
    langue originaleAnglais
    Pages (de - à)67-84
    Nombre de pages18
    journalInternational Journal of Quantum Chemistry
    Volume5
    Numéro de publication1
    Les DOIs
    Etat de la publicationPublié - 1971

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