Numerical integration of exchange energy in the two-dimensional Brillouin zone

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    Abstract

    A method is described for performing accurate numerical integration of the electronic exchange energy over polygonal regions in the two-dimensional Brillouin zone. It is illustrated by application to Bloch states constructed from Gaussian-type orbitals.
    Original languageEnglish
    Pages (from-to)5493-5501
    Number of pages9
    JournalJournal of physics. Condensed matter
    Volume18
    Issue number23
    DOIs
    Publication statusPublished - 2006

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