Exact results for the charge and spin densities, exchange-correlation potentials, and density-functional eigenvalues

C.-O. Almbladh and U. von Barth
Phys. Rev. B 31, 3231 – Published 15 March 1985
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Abstract

We derive asymptotically exact results for the charge and spin densities far away from finite systems (atoms and molecules) and far outside solid surfaces. These results are then used to obtain the correct asymptotic form of the exchange-correlation potential of density-functional (DF) theory and to prove that, for all systems, the eigenvalue of the uppermost occupied DF orbital equals the exact ionization potential. For spin-polarized finite systems we show that the uppermost DF eigenvalue in each spin channel is also given by exact excitation energies.

  • Received 7 June 1984

DOI:https://doi.org/10.1103/PhysRevB.31.3231

©1985 American Physical Society

Authors & Affiliations

C.-O. Almbladh and U. von Barth

  • Department of Theoretical Physics, University of Lund, Sölvegatan 14A, S-223 62 Lund, Sweden

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Vol. 31, Iss. 6 — 15 March 1985

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