Photoelectron spectra from full time dependent self-interaction correction

Abstract

In the framework of time dependent density functional theory at the level of the local density approximation, we discuss the applicability of a self-interaction correction to the description of realistic irradiation scenarios of small clusters and molecules. The practical implementation of the static and dynamic self-interaction correction is formulated in terms of two complementing sets of single particle states. We show that an efficient numerical implementation of the two-set approach allows such calculations at a reasonable numerical expense and that scaling with system size imposes no hindrance for calculations in larger systems. As an example of a particular application, we discuss the computation of photoelectron spectra, addressing also its relation to the single particle energies of the occupied states in the two-set approach.