Variational Density-Functional Theory for an Individual Excited State

Mel Levy; Ágnes Nagy

doi:10.1103/PhysRevLett.83.4361

Variational Density-Functional Theory for an Individual Excited State

Mel Levy and Ágnes Nagy

Phys. Rev. Lett. 83, 4361 – Published 22 November 1999

Abstract

It is shown that there exists a variational Kohn-Sham density-functional theory, with a minimum principle, for the self-consistent determination of an individual excited-state energy and density. Exact properties of the required functional are ascertained, including a Koopmans theorem. This knowledge allows the employment of an effective potential that gives encouraging numerical results, and also helps to explain the success of a recent perturbation theory and its time-dependent counterpart.

Received 14 August 1998

DOI:https://doi.org/10.1103/PhysRevLett.83.4361

Authors & Affiliations

Mel Levy^1,* and Ágnes Nagy^2,†

¹Department of Chemistry and Quantum Theory Group, Tulane University, New Orleans, Louisiana 70118
²Institute of Theoretical Physics, Kossuth Lajos University, Debrecen, Hungary H-4010

^*Email address: mlevy@mailhost.tcs.tulane.edu
^†Email address: anagy@madget.atomki.hu