arXiv subjects

Michael Mundt

Publications and source records attributed to Michael Mundt.

2 recordsLinked to original sources

arXiv2007

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

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.

cond-mat.mtrl-sci↗

arXiv2007

Violation of the `Zero-Force Theorem' in the time-dependent Krieger-Li-Iafrate approximation

We demonstrate that the time-dependent Krieger-Li-Iafrate approximation in combination with the exchange-only functional violates the `Zero-Force Theorem'. By analyzing the time-dependent dipole moment of Na5 and Na9+, we furthermore show that this can lead to an unphysical self-excitation of the system depending on the system properties and the excitation strength. Analytical aspects, especially the connection between the `Zero-Force Theorem' and the `Generalized-Translation Invariance' of the potential, are discussed.

cond-mat.mtrl-sci↗