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arXiv · 0708.2017

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

Michael Mundt·Stephan Kümmel
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Abstract

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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Michael Mundt, Stephan Kümmel. 2007-08-15. Photoelectron spectra of anionic sodium clusters from time-dependent density-functional theory in real-time. https://doi.org/10.1103/physrevb.76.035413

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