Fast computation of the Kohn-Sham susceptibility of large systems
| hal.structure.identifier | Centre de physique moléculaire optique et hertzienne [CPMOH] | |
| dc.contributor.author | FOERSTER, Dietrich | |
| dc.date.created | 2005-06-07 | |
| dc.date.issued | 2005-08-15 | |
| dc.identifier.issn | 1098-0121 | |
| dc.description.abstractEn | For hybrid systems, such as molecules grafted onto solid surfaces, the calculation of linear response in time dependent density functional theory is slowed down by the need to calculate, in N^4 operations, the susceptibility of N non interacting Kohn-Sham reference electrons. We show how this susceptibility can be calculated N times faster within finite precision. By itself or in combination with previous methods, this should facilitate the calculation of TDDFT response and optical spectra of hybrid systems. | |
| dc.language.iso | en | |
| dc.publisher | American Physical Society | |
| dc.rights.uri | http://creativecommons.org/licenses/by-sa/ | |
| dc.subject.en | Kohn-Sham susceptibility | |
| dc.subject.en | TDDFT | |
| dc.subject.en | fast algorithm | |
| dc.title.en | Fast computation of the Kohn-Sham susceptibility of large systems | |
| dc.type | Article de revue | |
| dc.identifier.doi | 10.1103/PhysRevB.72.073106 | |
| dc.subject.hal | Physique [physics]/Matière Condensée [cond-mat]/Science des matériaux [cond-mat.mtrl-sci] | |
| dc.identifier.arxiv | cond-mat/0503004 | |
| bordeaux.journal | Physical Review B: Condensed Matter and Materials Physics (1998-2015) | |
| bordeaux.page | 073106 (1-4) | |
| bordeaux.volume | 72 | |
| bordeaux.issue | 7 | |
| bordeaux.peerReviewed | oui | |
| hal.identifier | hal-00004344 | |
| hal.version | 1 | |
| hal.popular | non | |
| hal.audience | Internationale | |
| hal.origin.link | https://hal.archives-ouvertes.fr//hal-00004344v1 | |
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