Fast construction of the Kohn--Sham response function for molecules}
| hal.structure.identifier | Laboratoire Bordelais de Recherche en Informatique [LaBRI] | |
| hal.structure.identifier | High-End Parallel Algorithms for Challenging Numerical Simulations [HiePACS] | |
| dc.contributor.author | KOVAL, Peter | |
| hal.structure.identifier | Centre de physique moléculaire optique et hertzienne [CPMOH] | |
| dc.contributor.author | FOERSTER, Dietrich | |
| hal.structure.identifier | Laboratoire Bordelais de Recherche en Informatique [LaBRI] | |
| hal.structure.identifier | High-End Parallel Algorithms for Challenging Numerical Simulations [HiePACS] | |
| dc.contributor.author | COULAUD, Olivier | |
| dc.date.created | 2009-10-20 | |
| dc.date.issued | 2009 | |
| dc.date.conference | 2009-09-07 | |
| dc.description.abstractEn | The use of the LCAO (Linear Combination of Atomic Orbitals) method for excited 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 $\chi_{0}$ for a molecule consisting of $N$ atoms in $N^{2}N_{\omega }$ operations, with $N_{\omega}$ the number of frequency points. We test our construction of $\chi_{0}$ by computing molecular spectra directly from the equations of Petersilka--Gossmann--Gross in $N^{2}N_{\omega }$ operations rather than from Casida's equations which takes $N^{3}$ operations. We consider the good agreement with previously calculated molecular spectra as a validation of our construction of $\chi_{0}$. Ongoing work indicates that our method is well suited for the computation of the GW self-energy $\Sigma=\mathrm{i}GW$ and we expect it to be useful in the analysis of exitonic effects in molecules. | |
| 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 | absorption spectra | |
| dc.subject.en | Time-dependent density functional theory (TDDFT) | |
| dc.subject.en | basis of dominant products | |
| dc.title.en | Fast construction of the Kohn--Sham response function for molecules} | |
| dc.type | Communication dans un congrès | |
| dc.subject.hal | Physique [physics]/Matière Condensée [cond-mat]/Autre [cond-mat.other] | |
| dc.subject.hal | Physique [physics]/Physique [physics]/Agrégats Moléculaires et Atomiques [physics.atm-clus] | |
| dc.identifier.arxiv | 0910.3796 | |
| bordeaux.conference.title | Trends in nanotechnology - TNT 2009 | |
| bordeaux.country | ES | |
| bordeaux.conference.city | Barcelona | |
| bordeaux.peerReviewed | oui | |
| hal.identifier | inria-00437603 | |
| hal.version | 1 | |
| hal.invited | non | |
| hal.proceedings | oui | |
| hal.conference.end | 2009-09-11 | |
| hal.popular | non | |
| hal.audience | Internationale | |
| hal.origin.link | https://hal.archives-ouvertes.fr//inria-00437603v1 | |
| bordeaux.COinS | ctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.date=2009&rft.au=KOVAL,%20Peter&FOERSTER,%20Dietrich&COULAUD,%20Olivier&rft.genre=unknown |
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