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

TL;DR

This paper uses real-time density-functional theory to calculate excitation energies of sodium clusters, improving the accuracy of photoelectron spectra predictions compared to earlier static methods.

Contribution

The study introduces a real-time, real-space TDDFT approach for calculating excitation energies of sodium clusters, enhancing the accuracy over previous static eigenvalue methods.

Findings

Improved agreement with experimental photoelectron spectra.

Effective extraction of excitation energies from dipole and quadrupole signals.

Demonstrated the method's applicability to small sodium clusters.

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.