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

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

2007-12-10

arxiv.org/abs/0712.1586v2

Phys. Chem. Chem. Phys. 11, 4564 (2009)

Physics

Chemical Physics

Revised version contains additional numerical results on 3-electron systems and more comparisons with alternative approaches.

Scientific paper

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.

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