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

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Journal Article
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University of Canterbury. Chemistry
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Date
2006
Authors
Gill, P.M.W.
Crittenden, D.L.
O’Neill, D.P.
Besley, N.A.
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 twoelectron 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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Citation
Gill, P.M.W., Crittenden, D.L., O’Neill, D.P., Besley, N.A. (2006) A family of intracules, a conjecture and the electron correlation problem. Physical Chemistry Chemical Physics, 8, pp. 15-25.
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