Ensemble-Hartree-Fock scheme for excited states. The optimized effective potential method

N. I. Gidopoulos, P. G. Papaconstantinou, E. K.U. Gross

Research output: Contribution to journalArticlepeer-review

26 Scopus citations

Abstract

We review the ensemble-Hartree-Fock (eHF) scheme for excited states. The single-particle eHF equations contain different potentials for the various orbitals, leading to off-diagonal Lagrange multipliers that cannot be transformed away as in the ground state case. Using the optimized effective potential method we are able to construct a common local potential and the resulting theory is seen to describe accurately atomic excitation energies. A comparison of the eHF theory with the ensemble-Kohn-Sham (eKS) scheme suggests a correction for the ensemble exchange and correlation energy functional, that helps improve greatly the numerical results of the eKS scheme.

Original languageAmerican English
Pages (from-to)328-332
Number of pages5
JournalPhysica B: Condensed Matter
Volume318
Issue number4
DOIs
StatePublished - Jun 2002
Externally publishedYes

Keywords

  • Electronic excited states
  • Ensemble-Hartree-Fock scheme
  • Ensemble-Kohn-Sham scheme
  • Optimized effective potential method

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