J. Phys. II France
Volume 5, Numéro 9, September 1995
Page(s) 1277 - 1287
DOI: 10.1051/jp2:1995183
J. Phys. II France 5 (1995) 1277-1287

A Combination of the Work Formalism for Exchange with an Optimized Correlation Energy Functional for Atoms

N.A. Cordero1, K.D. Sen2, J.A. Alonso1 and L.C. Balbás1

1  Departamento de Física Teórica, Universidad de Valladolid, 47011 Valladolid, Spain
2  School of Chemistry, University of Hyderabad, Hyderabad 500 134, India

(Received 2 November 1994, revised 18 April 1995, accepted 6 June 1995)

The Harbola-Sahni formalism for the exchange potential of many-electron systems gives extremely accurate total energies for atoms (the energies are practically indistinguishable from the Hartree-Fock energies). We combine here this formalism with the usual density functional prescription for the correlation potential, using a recently developed optimized local correlation functional (Gritsenko O.V. et al., Phys. Rev. A 47 (1993) 1811). Numerical tests carried out for several closed shell atoms and ions indicate that the results preserve the accuracy of the exchange-only calculations. We expect the same behavior to hold true for large molecules and atomic clusters. However, similar tests for the He, Be and Ne isoelectronic series indicate that the optimized local correlation functional is not valid for highly ionized atoms.

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