Issue 1, 2006

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

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.

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

Article information

Article type
Invited Article
Submitted
11 Aug 2005
Accepted
08 Sep 2005
First published
22 Sep 2005

Phys. Chem. Chem. Phys., 2006,8, 15-25

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

P. M. W. Gill, D. L. Crittenden, D. P. O’Neill and N. A. Besley, Phys. Chem. Chem. Phys., 2006, 8, 15 DOI: 10.1039/B511472A

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