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Photoelectron spectra from full time dependent self-interaction correction

  • Marc Vincendon
  • Phuong Mai Dinh
  • Pina Romaniello
  • Paul-Gerhard Reinhard
  • Éric SuraudEmail author
Regular Article
Part of the following topical collections:
  1. Topical issue: ISSPIC 16 - 16th International Symposium on Small Particles and Inorganic Clusters

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.

Keywords

Photoelectron Spectrum Time Dependent Density Functional Theory Single Particle Energy High Occupied Molecular Orbital Energy Linear Response Regime 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2013

Authors and Affiliations

  • Marc Vincendon
    • 1
    • 2
  • Phuong Mai Dinh
    • 1
    • 2
  • Pina Romaniello
    • 1
    • 3
  • Paul-Gerhard Reinhard
    • 4
  • Éric Suraud
    • 1
    • 2
    Email author
  1. 1.CNRS, LPT (IRSAMC)ToulouseFrance
  2. 2.Université de Toulouse, UPS, Laboratoire de Physique Théorique (IRSAMC)ToulouseFrance
  3. 3.European Theoretical Spectroscopy Facility (ETSF)ToulouseFrance
  4. 4.Institut für Theoretische Physik, Universität ErlangenErlangenGermany

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