Density functional theory using an optimized exchange-correlation potential
Abstract
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.
Keywords
Cite
@article{arxiv.chem-ph/9504004,
title = {Density functional theory using an optimized exchange-correlation potential},
author = {Tobias Grabo and E. K. U. Gross},
journal= {arXiv preprint arXiv:chem-ph/9504004},
year = {2009}
}
Comments
To be published in Chemical Physics Letters (1995), latex, 15 pages, no figures