dc.contributor.author | Dixit, Anant | |
dc.contributor.author | Claudot, Julien | |
dc.contributor.author | Gould, Tim | |
dc.contributor.author | Lebegue, Sabastien | |
dc.contributor.author | Rocca, Dario | |
dc.date.accessioned | 2019-06-19T13:01:49Z | |
dc.date.available | 2019-06-19T13:01:49Z | |
dc.date.issued | 2018 | |
dc.identifier.issn | 2469-9950 | |
dc.identifier.doi | 10.1103/PhysRevB.97.115104 | |
dc.identifier.uri | http://hdl.handle.net/10072/381129 | |
dc.description.abstract | Within 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.peerreviewed | Yes | |
dc.language | English | |
dc.language.iso | eng | |
dc.publisher | American Physical Society | |
dc.publisher.place | United States | |
dc.relation.ispartofchapter | 115104 | |
dc.relation.ispartofpagefrom | 1 | |
dc.relation.ispartofpageto | 10 | |
dc.relation.ispartofissue | 11 | |
dc.relation.ispartofjournal | Physical Review B | |
dc.relation.ispartofvolume | 97 | |
dc.subject.fieldofresearch | Condensed matter physics not elsewhere classified | |
dc.subject.fieldofresearchcode | 510499 | |
dc.title | Methods for converging correlation energies within the dielectric matrix formalism | |
dc.type | Journal article | |
dc.type.description | C1 - Articles | |
dc.type.code | C - Journal Articles | |
dc.description.version | Accepted 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.hasfulltext | Full Text | |
gro.griffith.author | Gould, Tim J. | |