Density Functional Theory of Highly Excited States of Coulomb Systems

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.

Density Functional Theory of Coulombic Excited States Based on Nodal Variational Principle

“…Recently, the original Coulombic excited state theory [30][31][32] has been discussed [7]. The localized Hartree-Fock (LHF) [45] and the Krieger, Li, and Iafrate (KLI) [46] methods combined with correlation have been generalized for excited states.…”

“…It is especially beneficial in studying higher excited states. In [7], several highly excited states of Li and Na atoms have been studied. Calculations have been performed with KLI and KLI plus (local Wigner) correlation (see details in [7]).…”

“…In [7], several highly excited states of Li and Na atoms have been studied. Calculations have been performed with KLI and KLI plus (local Wigner) correlation (see details in [7]). Take, for example, the configuration 1s 2 5s.…”

“…It has rigorously been extended to excited states by Theophilou [3] and later by Gross, Oliveira, and Kohn [4][5][6]. For further extensions and applications of these subspace and ensemble theories, see reference [7]. Subsequently, theories for individual excited states were presented [8][9][10][11][12][13][14][15].…”