KOVAL, Peter; FOERSTER, Dietrich

Metadatos

Licencia de uso del documento

KOVAL, Peter
High-End Parallel Algorithms for Challenging Numerical Simulations [HiePACS]
Laboratoire Bordelais de Recherche en Informatique [LaBRI]

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

Idioma

Autre communication scientifique (congrès sans actes - poster - séminaire...)

Este ítem está publicado en

Trends in nanotechnology - TNT 2009, 2009-09-07, Barcelona. p. 2 pages

Resumen en inglés

We extend the LCAO (Linear Combination of Atomic Orbitals) method to excited states by constructing a particularly simple basis in the space of orbital products. The residual error of our procedure vanishes exponentially with the number of products and our procedure avoids auxiliary sets of fitting functions and their intrinsic ambiguities. As an application of our technique, we compute the Kohn--Sham density response function $\chi_{0}$ for a molecule consisting of $N$ atoms in $O(N^{2}N_{\omega })$ operations, with $N_{\omega }$ the number of frequency points. Our construction of $\chi_{0}$ allows us to compute molecular spectra directly from the equations of Petersilka--Gossmann--Gross in $O(N^{2}N_{\omega })$ operations rather than from Casida's equations which takes $O(N^{3})$ operations. Ongoing work indicates that our method is well suited to a computation of the GW self-energy $\Sigma=\mathrm{i}GW$ and we expect a similar situation for the Bethe--Salpeter equation.< Leer menos

Palabras clave en inglés

Kohn-Sham response function

TDDFT linear response

Basis of dominant functions

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