A family of intracules, a conjecture and the electron correlation problem |
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Authors: | Gill Peter M W Crittenden Deborah L O'Neill Darragh P Besley Nicholas A |
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Institution: | Research School of Chemistry, Australian National University, ACT 0200, Australia. peter.gill@anu.edu.au |
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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. |
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