Ionic displacement caused by electronic excitations

Abstract: 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). [Copyright &y& Elsevier]