Ionic displacement caused by electronic excitations

Autor(en): Rohlfing, Michael
Stichwörter: Ab-initio electronic structure; Astronomy & Astrophysics; ENERGIES; Excited state; EXCITONS; LIGHT; Optical spectrum; OPTICAL-SPECTRUM; Physics; Physics, Multidisciplinary; SI(111)2X1 SURFACE; STIMULATED DESORPTION
Erscheinungsdatum: 2009
Herausgeber: ELSEVIER FRANCE-EDITIONS SCIENTIFIQUES MEDICALES ELSEVIER
Journal: COMPTES RENDUS PHYSIQUE
Volumen: 10
Ausgabe: 6
Startseite: 528
Seitenende: 536
Zusammenfassung: 
Electronic excitations are often accompanied by displacement of the ions from their ground-state equilibrium positions. This leads to line broadening of optical spectra, Stokes shifts, conformational changes, and photoinduced reactions. Here we discuss approaches to these features within ab-initio methods, in particular within many-body perturbation theory. A number of various systems, including molecules, point defects, polymers, and surfaces, are discussed to illustrate issues like localization and self-trapping that are relevant for a detailed understanding of the interrelation between excited states and geometrical structure. To cite this article: M. Rohlfing, C R. Physique 10 (2009). (C) 2009 Academie des sciences. Published by Elsevier Masson SAS. All rights reserved.
ISSN: 16310705
DOI: 10.1016/j.crhy.2009.07.001

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