FOERSTER, Dietrich; KOVAL, Peter

doi:10.1063/1.3179755

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FOERSTER, Dietrich
Centre de physique moléculaire optique et hertzienne [CPMOH]

KOVAL, Peter

Idioma

Article de revue

Este ítem está publicado en

Journal of Chemical Physics. 2009-07-22, vol. 131, n° 4, p. 044103

American Institute of Physics

Resumen en inglés

We construct the Kohn--Sham density response function $\chi_{0}$ in a previously described basis of the space of orbital products. The calculational complexity of our construction is $O(N^{2}N_{\omega})$ for a molecule of $N$ atoms and in a spectroscopic window of $N_{\omega}$ frequency points. As a first application, we use $\chi_{0}$ to calculate molecular spectra from the Petersilka--Gossmann--Gross equation. With $\chi_{0}$ as input, we obtain correct spectra with an extra computational effort that grows also as $O(N^2 N_{\omega})$ and, therefore, less steeply in $N$ than the $O(N^{3})$ complexity of solving Casida's equations. Our construction should be useful for the study of excitons in molecular physics and in related areas where $\chi_{0}$ is a crucial ingredient.< Leer menos

Palabras clave en inglés

Noninteracting Kohn-Sham response

DOI

http://dx.doi.org/10.1063/1.3179755

Proyecto ANR

Nouveaux Outils pour la Smulation des Solides et Interfaces - ANR-07-CIS7-0005

Orígen

Importado de Hal

Centros de investigación

Laboratoire Ondes et Matière d'Aquitaine (LOMA) - UMR 5798