Approximate electron removal energies in density-functional theory from post-hoc correction of local-spin-density eigenvalues

S. B. Trickey
Phys. Rev. Lett. 56, 881 – Published 24 February 1986
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Abstract

One-electron energies which approximate proper atomic electron-removal energies are constructed by post-hoc correction of bare local-spin-densityapproximation eigenvalues (which are poor approximations to ionization potentials). The corrections give the proper atomic H limit, come decently close to the self-interactioncorrected eigenvalues, and only require quantities generated in routine self-consistent-field local-spin-density calculations.

  • Received 23 August 1985

DOI:https://doi.org/10.1103/PhysRevLett.56.881

©1986 American Physical Society

Authors & Affiliations

S. B. Trickey

  • Quantum Theory Project, Department of Physics and Department of Chemistry, University of Florida, Gainesville, Florida 32611 and Institute for Condensed Matter Studies, Department of Physics, Michigan Technological University, Houghton, Michigan 49931

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Vol. 56, Iss. 8 — 24 February 1986

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