Density-functional theory for ensembles of fractionally occupied states. II. Application to the He atom

L. N. Oliveira, E. K. U. Gross, and W. Kohn
Phys. Rev. A 37, 2821 – Published 1 April 1988
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Abstract

The two density-functional methods of calculating excitation energies proposed in the preceding paper, combined with the recently formulated quasi-local-density approximation for the equiensemble exchange-correlation energy functional [W. Kohn, Phys. Rev. A 34, 737 (1986)], are applied to the He atom. Although the splittings between nearly degenerate levels with different angular momenta are badly overestimated, in both approaches the averages over angular momentum and spin of the experimental excitation energies measured from the ionization threshold are reproduced within a few percent. The computed self-consistent ensemble-averaged densities and the Kohn-Sham potentials associated with them are discussed.

  • Received 21 October 1987

DOI:https://doi.org/10.1103/PhysRevA.37.2821

©1988 American Physical Society

Authors & Affiliations

L. N. Oliveira, E. K. U. Gross, and W. Kohn

  • Department of Physics, University of California, Santa Barbara, California 93106

See Also

Density-functional theory for ensembles of fractionally occupied states. I. Basic formalism

E. K. U. Gross, L. N. Oliveira, and W. Kohn
Phys. Rev. A 37, 2809 (1988)

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Vol. 37, Iss. 8 — April 1988

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