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dc.contributor.authorDixit, Anant
dc.contributor.authorClaudot, Julien
dc.contributor.authorGould, Tim
dc.contributor.authorLebegue, Sabastien
dc.contributor.authorRocca, Dario
dc.date.accessioned2019-06-19T13:01:49Z
dc.date.available2019-06-19T13:01:49Z
dc.date.issued2018
dc.identifier.issn2469-9950
dc.identifier.doi10.1103/PhysRevB.97.115104
dc.identifier.urihttp://hdl.handle.net/10072/381129
dc.description.abstractWithin the dielectric matrix formalism, the random-phase approximation (RPA) and analogous methods that include exchange effects are promising approaches to overcome some of the limitations of traditional density functional theory approximations. The RPA-type methods however have a significantly higher computational cost, and, similarly to correlated quantum-chemical methods, are characterized by a slow basis set convergence. In this work we analyzed two different schemes to converge the correlation energy, one based on a more traditional complete basis set extrapolation and one that converges energy differences by accounting for the size-consistency property. These two approaches have been systematically tested on the A24 test set, for six points on the potential-energy surface of the methane-formaldehyde complex, and for reaction energies involving the breaking and formation of covalent bonds. While both methods converge to similar results at similar rates, the computation of size-consistent energy differences has the advantage of not relying on the choice of a specific extrapolation model.
dc.description.peerreviewedYes
dc.languageEnglish
dc.language.isoeng
dc.publisherAmerican Physical Society
dc.publisher.placeUnited States
dc.relation.ispartofchapter115104
dc.relation.ispartofpagefrom1
dc.relation.ispartofpageto10
dc.relation.ispartofissue11
dc.relation.ispartofjournalPhysical Review B
dc.relation.ispartofvolume97
dc.subject.fieldofresearchCondensed matter physics not elsewhere classified
dc.subject.fieldofresearchcode510499
dc.titleMethods for converging correlation energies within the dielectric matrix formalism
dc.typeJournal article
dc.type.descriptionC1 - Articles
dc.type.codeC - Journal Articles
dc.description.versionAccepted Manuscript (AM)
gro.rights.copyright© 2018 American Physical Society. This is the author-manuscript version of this paper. Reproduced in accordance with the copyright policy of the publisher. Please refer to the journal's website for access to the definitive, published version.
gro.hasfulltextFull Text
gro.griffith.authorGould, Tim J.


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