Ground-state energies of isoelectronic atomic series from density-functional theory: Exploring the accuracy of density functionals

Andrzej A. Jarzęcki and Ernest R. Davidson
Phys. Rev. A 58, 1902 – Published 1 September 1998
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Abstract

The performance of commonly used correlation and exchange-correlation functionals has been studied for highly charged atomic ions. Calculated energies have been compared with exact nonrelativistic energies of atomic species with 2–18 electrons for nuclei from Z=2 (He) to Z=26 (Ni). It is found that all density functionals considered here reveal problems in the description of correlation effects as a function of nuclear charge Z.

  • Received 14 May 1998

DOI:https://doi.org/10.1103/PhysRevA.58.1902

©1998 American Physical Society

Authors & Affiliations

Andrzej A. Jarzęcki and Ernest R. Davidson

  • Department of Chemistry, Indiana University, Bloomington, Indiana 47405

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Issue

Vol. 58, Iss. 3 — September 1998

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