Afficher la notice abrégée

Fully self-consistent $GW$ and quasi-particle self-consistent $GW$ for molecules

hal.structure.identifierCentro de Fisica de Materiales [CFM-MPC]
hal.structure.identifierDonostia International Physics Center - DIPC (SPAIN)
dc.contributor.authorKOVAL, Peter
hal.structure.identifierLaboratoire Ondes et Matière d'Aquitaine [LOMA]
dc.contributor.authorFOERSTER, Dietrich
hal.structure.identifierCentro de Fisica de Materiales [CFM-MPC]
hal.structure.identifierDonostia International Physics Center - DIPC (SPAIN)
dc.contributor.authorSÁNCHEZ-PORTAL, Daniel
dc.date.created2014-04-07
dc.date.issued2014-04-11
dc.identifier.issn1098-0121
dc.description.abstractEnTwo self-consistent schemes involving Hedin's $GW$ approximation are studied for a set of sixteen different atoms and small molecules. We compare results from the fully self-consistent $GW$ approximation (SC$GW$) and the quasi-particle self-consistent $GW$ approximation (QS$GW$) within the same numerical framework. Core and valence electrons are treated on an equal footing in all the steps of the calculation. We use basis sets of localized functions to handle the space dependence of quantities and spectral functions to deal with their frequency dependence. We compare SC$GW$ and QS$GW$ on a qualitative level by comparing the computed densities of states (DOS). To judge their relative merit on a quantitative level, we compare their vertical ionization potentials (IPs) with those obtained from coupled-cluster calculations CCSD(T). Our results are futher compared with "one-shot" $G_0W_0$ calculations starting from Hartree-Fock solutions ($G_0W_0$-HF). Both self-consistent $GW$ approaches behave quite similarly. Averaging over all the studied molecules, both methods show only a small improvement (somewhat larger for SC$GW$) of the calculated IPs with respect to $G_0W_0$-HF results. Interestingly, SC$GW$ and QS$GW$ calculations tend to deviate in opposite directions with respect to CCSD(T) results. SC$GW$ systematically underestimates the IPs, while QS$GW$ tends to overestimate them. $G_0W_0$-HF produces results which are surprisingly close to QS$GW$ calculations both for the DOS and for the numerical values of the IPs.
dc.description.sponsorshipPrédiction par calcul numérique intensif du potentiel à circuit ouvert au sein de cellules photovoltaïques organiques. - ANR-12-MONU-0014
dc.language.isoen
dc.publisherAmerican Physical Society
dc.rights.urihttp://creativecommons.org/licenses/by-nc/
dc.subject.enTheories and models of many-electron systems
dc.subject.enCalculations and mathematical techniques in atomic and molecular physics
dc.title.enFully self-consistent $GW$ and quasi-particle self-consistent $GW$ for molecules
dc.typeArticle de revue
dc.identifier.doi10.1103/PhysRevB.89.155417
dc.subject.halPhysique [physics]/Matière Condensée [cond-mat]/Science des matériaux [cond-mat.mtrl-sci]
dc.subject.halPhysique [physics]/Physique [physics]/Chimie-Physique [physics.chem-ph]
dc.identifier.arxiv1404.1715
bordeaux.journalPhysical Review B: Condensed Matter and Materials Physics (1998-2015)
bordeaux.page155417 (1-19)
bordeaux.volume89
bordeaux.issue15
bordeaux.peerReviewedoui
hal.identifierhal-00988793
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-00988793v1
bordeaux.COinSctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Physical%20Review%20B:%20Condensed%20Matter%20and%20Materials%20Physics%20(1998-2015)&rft.date=2014-04-11&rft.volume=89&rft.issue=15&rft.spage=155417%20(1-19)&rft.epage=155417%20(1-19)&rft.eissn=1098-0121&rft.issn=1098-0121&rft.au=KOVAL,%20Peter&FOERSTER,%20Dietrich&S%C3%81NCHEZ-PORTAL,%20Daniel&rft.genre=article


Fichier(s) constituant ce document

FichiersTailleFormatVue

Il n'y a pas de fichiers associés à ce document.

Ce document figure dans la(les) collection(s) suivante(s)

Afficher la notice abrégée