KOVAL, Peter; FOERSTER, Dietrich; COULAUD, Olivier

doi:10.1002/pssb.200983811

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Licence d’utilisation du document

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

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

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

Langue

Article de revue

Ce document a été publié dans

physica status solidi (b). 2010-02-18, vol. 247, n° 8, p. 1841–1848

Wiley

Résumé en anglais

The use of the linear combination of atomic orbitals method forexcited states involves products of orbitals that are known to be linearly dependent. We identify a basis in the space of orbital products that is local for orbitals of finite support and with a residual error that vanishes exponentially with its dimension. As an application of our previously reported technique we compute the Kohn–Sham density response function x0 or a molecule consisting ofNatoms inN2Nv operations, withNv the number of frequency points. We test our construction of x0 by computing molecular spectra directly from the equations of Petersilka–Gossmann–Gross in N2Nv operations rather than from Casida's equations which takes N3 operations. We consider the good agreement with previously calculated molecular spectra as a validation of our construction of x0. Ongoing work indicates that our method is well suited for the computation of the GW self-energy S ¼ iGW and we expect it to be useful in the analysis of exitonic effects in molecules.< Réduire

Mots clés en anglais

density functional theory

Kohn–Sham response

LCAO basis set

molecules

molecular spectra

DOI

http://dx.doi.org/10.1002/pssb.200983811

Project ANR

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

Origine

Importé de hal

Unités de recherche

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