Photoelectron spectra of anionic sodium clusters from time-dependent density-functional theory in real-time

Details Photoelectron spectra of anionic sodium clusters from time-dependent density-functional theory in real-time Photoelectron spectra of anionic sodium clusters from time-dependent density-functional theory in real-time

2007-08-15

arxiv.org/abs/0708.2017v1

Physical Review B 76, 035413 (2007)

Physics

Condensed Matter

Materials Science

Scientific paper

10.1103/PhysRevB.76.035413

We calculate the excitation energies of small neutral sodium clusters in the framework of time-dependent density-functional theory. In the presented calculations, we extract these energies from the power spectra of the dipole and quadrupole signals that result from a real-time and real-space propagation. For comparison with measured photoelectron spectra, we use the ionic configurations of the corresponding single-charged anions. Our calculations clearly improve on earlier results for photoelectron spectra obtained from static Kohn-Sham eigenvalues.

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