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

نویسندگان

  • Peter M W Gill
  • Deborah L Crittenden
  • Darragh P O'Neill
  • Nicholas A Besley
چکیده

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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عنوان ژورنال:
  • Physical chemistry chemical physics : PCCP

دوره 8 1  شماره 

صفحات  -

تاریخ انتشار 2006