Photoelectron spectra from full time dependent self-interaction correction

Vincendon M, Dinh PM, Romaniello P, Reinhard PG, Suraud É (2013)

Publication Type: Journal article

Publication year: 2013

Journal

European Physical Journal D EDP Sciences: EPJ

Book Volume: 67

Article Number: 97

Journal Issue: 5

DOI: 10.1140/epjd/e2013-30461-7

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

Authors with CRIS profile

Paul-Gerhard Reinhard Naturwissenschaftliche Fakultät

Involved external institutions

National Center for Scientific Research / Centre national de la recherche scientifique (CNRS) FR France (FR)

How to cite

APA:

Vincendon, M., Dinh, P.M., Romaniello, P., Reinhard, P.-G., & Suraud, É. (2013). Photoelectron spectra from full time dependent self-interaction correction. European Physical Journal D, 67(5). https://doi.org/10.1140/epjd/e2013-30461-7

MLA:

Vincendon, Marc, et al. "Photoelectron spectra from full time dependent self-interaction correction." European Physical Journal D 67.5 (2013).

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