Abstract
The density functional theory proposed earlier for excited states of Coulomb systems is discussed. The localized Hartree–Fock (LHF) and the Krieger, Li, and Iafrate (KLI) methods combined with correlation are generalized for excited states. Illustrative examples include some highly excited states of Li and Na atoms.
Highlights
Extensions of the localized Hartree–Fock (LHF) and KLI methods combined with correlation are proposed to density functional theory (DFT) of Coulombic excited states
The last term veLHFC appears because the KS and correlated Hartree–Fock-like equations have different Lagrange multipliers
It can be concluded that KLI method provides results very close to the HF ones, while the KLI with local Wigner correlation (KLILW) leads to too low total energies
Summary
These approaches have found several extensions and applications (e.g., [8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26]) They have the unfavorable feature that all levels lying below the excited state intended to study should be taken into account in the calculation. In the ground-state theory, several methods have been proposed to find the local potential whose eigenfunctions would minimize a given energy functional [45,46]. Extensions of the LHF and KLI methods combined with correlation are proposed to DFT of Coulombic excited states. These approaches provide an almost exact treatment of exchange and can be coupled with any approximate correlation functional.
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