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 language | English |
|---|---|
| Pages (from-to) | 15-25 |
| Number of pages | 11 |
| Journal | Physical Chemistry Chemical Physics |
| Volume | 8 |
| Issue number | 1 |
| DOIs | |
| Publication status | Published - 2006 |
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