Excitation energies from ground-state density-functionals by means of generator coordinates

Physical Chemistry Chemical Physics Pub Date: 2009-03-26 DOI: 10.1039/B902529D

Abstract

The generator-coordinate method is a flexible and powerful reformulation of the variational principle. Here we show that by introducing a generator coordinate in the Kohn–Sham equation of density-functional theory, excitation energies can be obtained from ground-state density functionals. As a viability test, the method is applied to ground-state energies and various types of excited-state energies of atoms and ions from the He and the Li isoelectronic series. Results are compared to a variety of alternative DFT-based approaches to excited states, in particular time-dependent density-functional theory with exact and approximate potentials.

Graphical abstract: Excitation energies from ground-state density-functionals by means of generator coordinates
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