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Density-functional theory using an optimized exchange-correlation potential

✍ Scribed by Tobias Grabo; E.K.U. Gross

Publisher: Elsevier Science
Year: 1995
Tongue: English
Weight: 543 KB
Volume: 240
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(95)00500-4

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✦ Synopsis

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 mE h in our scheme, as compared to 4.5 mE h 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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