Extension of LCAO to excited states
| hal.structure.identifier | High-End Parallel Algorithms for Challenging Numerical Simulations [HiePACS] | |
| hal.structure.identifier | Laboratoire Bordelais de Recherche en Informatique [LaBRI] | |
| dc.contributor.author | KOVAL, Peter | |
| hal.structure.identifier | Centre de physique moléculaire optique et hertzienne [CPMOH] | |
| dc.contributor.author | FOERSTER, Dietrich | |
| dc.date.created | 2009 | |
| dc.date.conference | 2009-09-07 | |
| dc.description.abstractEn | 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. | |
| dc.description.sponsorship | Nouveaux Outils pour la Smulation des Solides et Interfaces - ANR-07-CIS7-0005 | |
| dc.language.iso | en | |
| dc.subject.en | Kohn-Sham response function | |
| dc.subject.en | TDDFT linear response | |
| dc.subject.en | Basis of dominant functions | |
| dc.title.en | Extension of LCAO to excited states | |
| dc.type | Autre communication scientifique (congrès sans actes - poster - séminaire...) | |
| dc.subject.hal | Physique [physics]/Matière Condensée [cond-mat]/Science des matériaux [cond-mat.mtrl-sci] | |
| bordeaux.page | 2 pages | |
| bordeaux.conference.title | Trends in nanotechnology - TNT 2009 | |
| bordeaux.country | ES | |
| bordeaux.conference.city | Barcelona | |
| bordeaux.peerReviewed | oui | |
| hal.identifier | inria-00437231 | |
| hal.version | 1 | |
| hal.invited | non | |
| hal.proceedings | non | |
| hal.conference.end | 2009-09-11 | |
| hal.popular | non | |
| hal.audience | Internationale | |
| hal.origin.link | https://hal.archives-ouvertes.fr//inria-00437231v1 | |
| bordeaux.COinS | ctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.spage=2%20pages&rft.epage=2%20pages&rft.au=KOVAL,%20Peter&FOERSTER,%20Dietrich&rft.genre=conference |
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