Local exchange-correlation functional: Numerical test for atoms and ions

1 November 1992

journal article
research article
Published by American Physical Society (APS) in Physical Review A

Vol. 46 (9) , R5320-R5323
https://doi.org/10.1103/physreva.46.r5320

Abstract

Self-consisent calculations on a number of atoms and ions are carried out with the new local ‘‘Wigner-scaled’’ exchange-correlation functional generated by Zhao, Levy, and Parr:

E_{xc}^{ws}

[ρ]=-

a_{0}

ρ^{4 / 3}

[1-κ

ρ^{1 / 3}

ln(1+1/κ

ρ^{1 / 3}

)]dr, with

a_{0}

=0.932 22 and κ=9.473 62×

10^{- 3}

. Results appear to be better than those for any known local exchange-correlation functional.

Keywords

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