For obtaining individual excited-state energies and densities of Coulomb electronic systems, by means of an energy stationary principle, it was shown previously that there exists a universal functional of the density, FCoul[ρ], for the kinetic plus electron-electron repulsion part of the total energy. Here, we make knowledge of the existence of FCoul[ρ] practical for calculation by identifying T s Coul [ρ], the non-interacting kinetic energy component of FCoul[ρ], and by showing that T s Coul [ρ] may be computed exactly by means of orbitals that are obtained through a set of single-particle Kohn-Sham equations. Constraints for obtaining accurate approximations to the remaining unknown component of FCoul[ρ] are presented.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry