A family of intracules, a conjecture and the electron correlation problem.
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.
Research School of Chemistry, Australian National University, ACT 0200, Australia. peter.gill@anu.edu.au
Peter M W
PM
Gill
Deborah L
DL
Crittenden
Darragh P
DP
O'Neill
Nicholas A
NA
Besley
D004583:Electrons; D008956:Models, Chemical; D011789:Quantum Theory