TITLE

An exchange energy functional based on the Dirac and the Fermi–Amaldi approximations

AUTHOR(S)
Cedillo, Andrés; Ortiz, Elba; Gázquez, José L.; Robles, Juvencio
PUB. DATE
December 1986
SOURCE
Journal of Chemical Physics;12/15/1986, Vol. 85 Issue 12, p7188
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
The exchange energy density functional of an N electron atom is approximated by a combination of the Dirac and the Fermi–Amaldi approximations. The unknown coefficients of the combination are estimated by requiring that the sum of the Coulombic and exchange energies vanish when evaluated with the exact one-electron density. Evaluating the present functional with the Hartree–Fock densities of 1785 atoms and ions, and comparing the resulting exchange energies with the corresponding Hartree–Fock values gave an average error of 2%. The functional derivative has the correct long-range behavior, and leads to an Euler–Lagrange equation whose solutions gave energies which were in very good agreement with the Hartree–Fock values.
ACCESSION #
7628356

 

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