Related Experiment Video
Updated: Mar 29, 2026

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
Published on: May 27, 2020
Communication: Kohn-Sham theory for excited states of Coulomb systems
1Department of Chemistry and Chemical Biology, McMaster University, Hamilton, Ontario L8S 4M1, Canada.
Abstract:
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, F(Coul)[ϱ], for the kinetic plus electron-electron repulsion part of the total energy. Here, we make knowledge of the existence of F(Coul)[ϱ] practical for calculation by identifying Ts (Coul)[ϱ], the non-interacting kinetic energy component of F(Coul)[ϱ], and by showing that Ts (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 F(Coul)[ϱ] are presented.
Related Concept Videos
Coulomb's Law and The Principle of Superposition
The Principle of Superposition answers the question. Yes, Coulomb's Law applies to each pair of charges, and the net force on each charge is the vector sum of...
MO Theory and Covalent Bonding
The Bohr Model
Coulomb's Law
Newton's third law applies to the Coulomb force — the...
Molecular Orbital Theory I
Molecular Orbital Theory II

