A family of intracules, a conjecture and the electron correlation problem

Peter M.W. Gill*, Deborah L. Crittenden, Darragh P. O'Neill, Nicholas A. Besley

*Corresponding author for this work

    Research output: Contribution to journalArticlepeer-review

    62 Citations (Scopus)

    Abstract

    We present a radical approach to the calculation of electron correlation energies. Unlike conventional methods based on Hartree-Fock or density functional theory, it is based on the two-electron phase-space information in the Omega intracule, a three-dimensional function derived from the Wigner distribution. Our formula for the correlation energy is isomorphic to the Hartree-Fock energy expression but requires a new type of four-index integral. Preliminary results, obtained using a model that is based on the known correlation energies of small atoms, are encouraging.

    Original languageEnglish
    Pages (from-to)15-25
    Number of pages11
    JournalPhysical Chemistry Chemical Physics
    Volume8
    Issue number1
    DOIs
    Publication statusPublished - 2006

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