Ensemble‐Density functional theory for excited states

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

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

34 Scopus citations

Abstract

Fundamental aspects of the ensemble‐density functional approach to the calculation of excited state energies are reviewed. Attention is given to the quasilocal density approximation for the equiensemble exchange‐correlation energy functional. In particular, compared with experimental data, numerical results for the excitation spectrum of the helium atom produce an estimate of the deviations introduced by that approximation.

Original languageAmerican English
Pages (from-to)707-716
Number of pages10
JournalInternational Journal of Quantum Chemistry
Volume38
Issue number24 S
DOIs
StatePublished - 1990
Externally publishedYes

Fingerprint

Dive into the research topics of 'Ensemble‐Density functional theory for excited states'. Together they form a unique fingerprint.

Cite this