Exploring Foundations of Time-Independent Density Functional Theory for Excited-States

Abstract

Based on the work of Gorling and that of Levy and Nagy, density-functional formalism for many Fermionic excited-states is explored through a careful and rigorous analysis of the excited-state density to external potential mapping. It is shown that the knowledge of the ground-state density is a must to fix the mapping from an excited-state density to the external potential. This is the excited-state counterpart of the Hohenberg-Kohn theorem, where instead of the ground-state density the density of the excited-state gives the true many-body wavefunctions of the system. Further, the excited-state Kohn-Sham system is defined by comparing it's non-interacting kinetic energy with the true kinetic energy. The theory is demonstrated by studying a large number of atomic systems.

submitted to J. Chem. Phys

References in corpus (2)

• Density-to-potential map in time-independent excited-state density-functional theory
• Local-density approximation for exchange energy functional in excited-state density functional theory

Cited by in corpus (7)

• Is it possible to construct excited-state energy functionals by splitting k-space?
• Testing excited-state energy density functional and potential with the ionization potential theorem
• Analysis of Floquet formulation of time-dependent density-functional theory
• A local-density approximation for the exchange energy functional for excited states : the band gap problem
• Excited-State-Specific Kohn-Sham Formalism for the Asymmetric Hubbard Dimer
• Response function analysis of excited-state kinetic energy functional constructed by splitting k-space
• Excitation energies from G{ö}rling-Levy perturbation theory along the range-separated adiabatic connection