https://doi.org/10.1140/epjd/e2013-30461-7
Regular Article
Photoelectron spectra from full time dependent self-interaction correction*
1 CNRS, LPT (IRSAMC), 31062 Toulouse, France
2 Université de Toulouse, UPS, Laboratoire de Physique Théorique (IRSAMC), 31062 Toulouse, France
3 European Theoretical Spectroscopy Facility (ETSF)
4 Institut für Theoretische Physik, Universität Erlangen, 91058 Erlangen, Germany
a
e-mail: suraud@irsamc.ups-tlse.fr
Received: 23 July 2012
Received in final form: 31 January 2013
Published online: 7 May 2013
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.
© EDP Sciences, Società Italiana di Fisica and Springer-Verlag 2013
