On the Kohn--Sham density response in a localized basis set
| hal.structure.identifier | Centre de physique moléculaire optique et hertzienne [CPMOH] | |
| dc.contributor.author | FOERSTER, Dietrich | |
| dc.contributor.author | KOVAL, Peter | |
| dc.date.created | 2009-04-24 | |
| dc.date.issued | 2009-07-22 | |
| dc.identifier.issn | 0021-9606 | |
| dc.description.abstractEn | 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. | |
| dc.description.sponsorship | Nouveaux Outils pour la Smulation des Solides et Interfaces - ANR-07-CIS7-0005 | |
| dc.language.iso | en | |
| dc.publisher | American Institute of Physics | |
| dc.subject.en | Noninteracting Kohn-Sham response | |
| dc.title.en | On the Kohn--Sham density response in a localized basis set | |
| dc.type | Article de revue | |
| dc.identifier.doi | 10.1063/1.3179755 | |
| dc.subject.hal | Physique [physics]/Matière Condensée [cond-mat]/Autre [cond-mat.other] | |
| dc.subject.hal | Physique [physics]/Physique [physics]/Chimie-Physique [physics.chem-ph] | |
| dc.identifier.arxiv | 0904.3834 | |
| bordeaux.journal | Journal of Chemical Physics | |
| bordeaux.page | 044103 | |
| bordeaux.volume | 131 | |
| bordeaux.issue | 4 | |
| bordeaux.peerReviewed | oui | |
| hal.identifier | hal-00378987 | |
| hal.version | 1 | |
| hal.popular | non | |
| hal.audience | Internationale | |
| hal.origin.link | https://hal.archives-ouvertes.fr//hal-00378987v1 | |
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