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dc.contributor.authorNeufeld, Verenaen
dc.contributor.authorThom, Alexanderen
dc.date.accessioned2018-03-09T15:42:16Z
dc.date.available2018-03-09T15:42:16Z
dc.date.issued2017-11-21en
dc.identifier.issn0021-9606
dc.identifier.urihttps://www.repository.cam.ac.uk/handle/1810/273896
dc.description.abstractWe investigate the accuracies of different coupled cluster levels in a finite model solid, the 14 electron spin- non-polarised uniform electron gas. For densities between rs = 0.5 a0 and rs = 5 a0 , we calculate ground state correlation energies with stochastic coupled cluster ranging from coupled cluster singles and doubles (CCSD) to coupled cluster including all excitations up to quintuples (CCSDTQ5). We find the need to add triple excitations for an accuracy of 0.01eV/electron beyond rs = 0.5 a0 . Quadruple excitations start being significant past rs = 3 a0 . At rs = 5 a0 , CCSD gives a correlation energy with a 16% error and CCSDT is in error by 2% compared to the CCSDTQ5 result. CCSDTQ5 gives an energy in agreement with full configuration interaction quantum Monte Carlo results.
dc.description.sponsorship- ARCHER UK National Supercomputing Service (http://www.archer.ac.uk) and UK Research Data Facility (http://www.archer.ac.uk/documentation/rdf-guide) under ARCHER leadership grant e507. - Alex J W Thom: Royal Society under grant UF110161 - Verena A Neufeld: EPSRC Centre for Doctoral Training in Computational Methods for Materials Science under grant EP/L015552/1
dc.publisherAIP
dc.titleA study of the dense Uniform Electron Gas with high orders of Coupled Clusteren
dc.typeArticle
prism.issueIdentifier19en
prism.publicationDate2017en
prism.publicationNameJournal of Chemical Physicsen
prism.volume147en
dc.identifier.doi10.17863/CAM.20970
dcterms.dateAccepted2017-10-26en
rioxxterms.versionAM*
rioxxterms.licenseref.urihttp://www.rioxx.net/licenses/all-rights-reserveden
rioxxterms.licenseref.startdate2017-11-21en
dc.contributor.orcidNeufeld, Verena [0000-0002-4204-746X]
dc.contributor.orcidThom, Alexander [0000-0002-2417-7869]
dc.identifier.eissn1089-7690
rioxxterms.typeJournal Article/Reviewen
pubs.funder-project-idRoyal Society (uf110161)
pubs.funder-project-idEPSRC (1502865)
pubs.funder-project-idRoyal Society (UF160398)
pubs.funder-project-idEPSRC (EP/L015552/1)
cam.issuedOnline2017-11-17en
datacite.issupplementedby.doi10.17863/CAM.14336en


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