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

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

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

314 Scopus citations

Abstract

A density-functional theory for ensembles of unequally weighted states is formulated on the basis of the generalized Rayleigh-Ritz principle of the preceding paper. From this formalism, two alternative approaches to the computation of excitation energies are derived, one equivalent to the equiensemble method proposed by Theophilou [J. Phys. C 12, 5419 (1979)], the other grounded on an expression relating the excitation energies to the Kohn-Sham single-particle eigenvalues.

Original languageAmerican English
Pages (from-to)2809-2820
Number of pages12
JournalPhysical Review A
Volume37
Issue number8
DOIs
StatePublished - 1988
Externally publishedYes

Fingerprint

Dive into the research topics of 'Density-functional theory for ensembles of fractionally occupied states. I. Basic formalism'. Together they form a unique fingerprint.

Cite this