Issue 22, 2009

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

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

Article information

Article type
Paper
Submitted
06 Feb 2009
Accepted
06 Mar 2009
First published
26 Mar 2009

Phys. Chem. Chem. Phys., 2009,11, 4564-4569

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

E. Orestes, A. B. F. da Silva and K. Capelle, Phys. Chem. Chem. Phys., 2009, 11, 4564 DOI: 10.1039/B902529D

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