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 mEh in our scheme, as compared to 4.5 mEh 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.
Bibliographical noteFunding Information:
We gratefully appreciate the help of Dr. E. Engel especially for providing us with a conventional Kohn-Sham computer code and for some helpful discussions. We would also like to thank Professor J. Perdew for providing us with the PW91 xc subroutine, and Professor H. Stoll and M. Petersilka for many useful discussions. This work was supported in part by the Deutsche Forschungsgemeinschaft.