English   español  
Please use this identifier to cite or link to this item: http://hdl.handle.net/10261/136345
Share/Impact:
Statistics
logo share SHARE logo core CORE   Add this article to your Mendeley library MendeleyBASE

Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL
Exportar a otros formatos:
DC FieldValueLanguage
dc.contributor.authorLjungberg, Mathias P.-
dc.contributor.authorKoval, P.-
dc.contributor.authorFoerster, D.-
dc.contributor.authorSánchez-Portal, Daniel-
dc.date.accessioned2016-09-05T12:20:25Z-
dc.date.available2016-09-05T12:20:25Z-
dc.date.issued2015-
dc.identifierdoi: 10.1103/PhysRevB.92.075422-
dc.identifierissn: 2469-9950-
dc.identifiere-issn: 2469-9969-
dc.identifier.citationPhysical Review B 92(7): 075422 (2015)-
dc.identifier.urihttp://hdl.handle.net/10261/136345-
dc.descriptionUnder the terms of the Creative Commons Attribution License 3.0 (CC-BY).-
dc.description.abstractThe Bethe-Salpeter equation (BSE) is currently the state of the art in the description of neutral electronic excitations in both solids and large finite systems. It is capable of accurately treating charge-transfer excitations that present difficulties for simpler approaches. We present a local basis set formulation of the BSE for molecules where the optical spectrum is computed with the iterative Haydock recursion scheme, leading to a low computational complexity and memory footprint. Using a variant of the algorithm we can go beyond the Tamm-Dancoff approximation. We rederive the recursion relations for general matrix elements of a resolvent, show how they translate into continued fractions, and study the convergence of the method with the number of recursion coefficients and the role of different terminators. Due to the locality of the basis functions the computational cost of each iteration scales asymptotically as O(N3) with the number of atoms, while the number of iterations typically is much lower than the size of the underlying electron-hole basis. In practice we see that, even for systems with thousands of orbitals, the runtime will be dominated by the O(N2) operation of applying the Coulomb kernel in the atomic orbital representation.-
dc.description.sponsorshipWe acknowledge support from the Deutsche Forschungsgemeinschaft (DFG) through the SFB 1083 project, the ANR ORGAVOLT project, and the Spanish MINECO MAT2013-46593-C6-2-P project. P.K. acknowledges financial support from the Fellows Gipuzkoa program of the Gipuzkoako Foru Aldundia through the FEDER funding scheme of the European Union, Una manera de hacer Europa. F.F. acknowledges support from the EXTRA programme of the “Universita degli Studi di Milano-Bicocca” and from the Erasmus Placement programme for student mobility.-
dc.publisherAmerican Physical Society-
dc.relationMINECO/ICTI2013-2016/MAT2013-46593-C6-2-P-
dc.relation.isversionofPublisher's version-
dc.rightsopenAccess-
dc.titleCubic-scaling iterative solution of the Bethe-Salpeter equation for finite systems-
dc.typeartículo-
dc.identifier.doi10.1103/PhysRevB.92.075422-
dc.relation.publisherversionhttp://dx.doi.org/10.1103/PhysRevB.92.075422-
dc.date.updated2016-09-05T12:20:25Z-
dc.description.versionPeer Reviewed-
dc.language.rfc3066eng-
dc.rights.licensehttp://creativecommons.org/licenses/by/3.0/-
dc.contributor.funderUniversità  degli Studi di Milano-Bicocca-
dc.contributor.funderEuropean Commission-
dc.contributor.funderDiputación Foral de Guipúzcoa-
dc.contributor.funderAgence Nationale de la Recherche (France)-
dc.contributor.funderGerman Research Foundation-
dc.contributor.funderMinisterio de Economía y Competitividad (España)-
dc.relation.csic-
dc.identifier.funderhttp://dx.doi.org/10.13039/501100002954es_ES
dc.identifier.funderhttp://dx.doi.org/10.13039/501100000780es_ES
dc.identifier.funderhttp://dx.doi.org/10.13039/501100001665es_ES
dc.identifier.funderhttp://dx.doi.org/10.13039/501100001659es_ES
dc.identifier.funderhttp://dx.doi.org/10.13039/501100003329es_ES
Appears in Collections:(CFM) Artículos
Files in This Item:
File Description SizeFormat 
Cubic-scaling.pdf583,53 kBAdobe PDFThumbnail
View/Open
Show simple item record
 

Related articles:


WARNING: Items in Digital.CSIC are protected by copyright, with all rights reserved, unless otherwise indicated.