Density functional theory using an optimized exchange-correlation potential

Details Density functional theory using an optimized exchange-correlation potential Density functional theory using an optimized exchange-correlation potential

1995-04-27

arxiv.org/abs/chem-ph/9504004v1

Physics

Chemical Physics

To be published in Chemical Physics Letters (1995), latex, 15 pages, no figures

Scientific paper

10.1016/0009-2614(95)00500-4

We have performed self-consistent calculations for first and second row atoms using a variant of density-functional theory, the optimized effective potential method, with an approximation due to Krieger, Li and Iafrate and a correlation-energy functional developed by Colle and Salvetti. The mean absolute deviation of first-row atomic ground-state energies from the exact non-relativistic values is 4.7 mH in our scheme, as compared to 4.5 mH in a recent configuration-interaction calculation. The proposed scheme is significantly more accurate than the conventional Kohn-Sham method while the numerical effort involved is about the same as for an ordinary Hartree-Fock calculation.

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