The optimized potential method is derived for ensembles of excited states. The ensemble Hartree-Fock method is introduced and ensemble Hartree-Fock equations are derived. By posing the ensemble Hartree-Fock method as an ensemble density functional one, an ensemble exchange potential is derived. By approximating the ensemble Hartree-Fock orbitals with the ensemble Kohn-Sham ones, the generalized version of the Krieger-Li-Iafrate (KLI) approximation to the optimized effective potential (OPM) method is obtained.
|Number of pages||8|
|Journal||International Journal of Quantum Chemistry|
|Publication status||Published - Jan 1 1998|
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
- Condensed Matter Physics
- Physical and Theoretical Chemistry