Dependence of RHF properties of hydrogen and helium chains on the exchange lattice summations

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    Résumé

    An alternative configuration space scheme for ab initio polymer band structure calculations based on a Filon-type quadrature is proposed. This scheme avoids the explicit calculation and the storage of the “troublesome” Fourier transforms of the LCAO density matrix elements. Furthermore, the lattice sums (Coulomb and exchange) can be carried out up to infinity which removes the difficult problem of guessing limits to these summations. The potential of the proposed technique is illustrated by minimal basis set calculations on the infinite chains of H and He atoms.
    langue originaleAnglais
    Pages (de - à)593-606
    Nombre de pages14
    journalInternational Journal of Quantum Chemistry
    Volume38
    Numéro de publicationS24
    Les DOIs
    Etat de la publicationPublié - 1990

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