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.
Keywords
Cite
@article{arxiv.0712.1586,
title = {Excitation energies from ground-state density-functionals by means of generator coordinates},
author = {E. Orestes and A. B. F. da Silva and K. Capelle},
journal= {arXiv preprint arXiv:0712.1586},
year = {2009}
}
Comments
Revised version contains additional numerical results on 3-electron systems and more comparisons with alternative approaches. Accepted by Physical Chemistry Chemical Physics