Hartree-Fock polymer band-structure calculations with general atomic functions

    Research output: Contribution to journalArticle


    The momentum-space formulation of the Hartree-Fock equations for the linear chain of hydrogen atoms is studied using purely numerical methods to evaluate the necessary multicenter integrals. Modifications of the formulation to improve the convergence properties of the summations for the direct potential energy and the numerical treatment of the logarithmic singularity in the exchange potential energy are described. The feasibility of such calculations is illustrated by applying the methods using Slater orbitals and linear combinations of Gaussian orbitals.
    Original languageEnglish
    Pages (from-to)2079-2088
    Number of pages10
    JournalPhysical Review. B, Condensed Matter and Materials Physics
    Issue number4
    Publication statusPublished - 1998


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