Proof that Eni=ε in density-functional theory

J. F. Janak
Phys. Rev. B 18, 7165 – Published 15 December 1978
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Abstract

It is shown that the variation of the total energy, as constructed in density-functional theory, with respect to an orbital occupation is equal to the eigenvalue of that orbital, independent of the detailed form of the exchange-correlation functional. This leads to a rigorous connection between the ground-state energies of N- and (N+1)-particle systems, which is useful in the calculation of certain excitation energies.

  • Received 14 June 1978

DOI:https://doi.org/10.1103/PhysRevB.18.7165

©1978 American Physical Society

Authors & Affiliations

J. F. Janak

  • IBM Thomas J. Watson Research Center, Yorktown Heights, New York 10598

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Issue

Vol. 18, Iss. 12 — 15 December 1978

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