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dc.contributor.authorRocca, Dario
dc.contributor.authorDixit, Anant
dc.contributor.authorBadawi, Michael
dc.contributor.authorLebegue, Sebastien
dc.contributor.authorGould, Tim
dc.contributor.authorBucko, Tomas
dc.date.accessioned2019-10-18T02:56:54Z
dc.date.available2019-10-18T02:56:54Z
dc.date.issued2019
dc.identifier.issn2475-9953en_US
dc.identifier.doi10.1103/PhysRevMaterials.3.040801en_US
dc.identifier.urihttp://hdl.handle.net/10072/388528
dc.description.abstractWe introduce the "selPT" perturbative approach, based on ab initio molecular dynamics (AIMD), for computing accurate finite-temperature properties by efficiently using correlated wave-function methods. We demonstrate the power of the method by computing prototypical molecular enthalpies of adsorption in zeolite (CH4 and CO2 on protonated chabazite at 300 K) using the random phase approximation. Results are in excellent agreement with experiment. The improved accuracy provided by selPT represents a crucial step towards the goal of truly quantitative AIMD predictions of experimental observables at finite temperature.en_US
dc.description.peerreviewedYesen_US
dc.languageEnglishen_US
dc.language.isoeng
dc.publisherAmerican Physical Societyen_US
dc.relation.ispartofissue4en_US
dc.relation.ispartofjournalPhysical Review Materialsen_US
dc.relation.ispartofvolume3en_US
dc.subject.keywordsScience & Technologyen_US
dc.subject.keywordsTechnologyen_US
dc.subject.keywordsMaterials Science, Multidisciplinaryen_US
dc.subject.keywordsMaterials Scienceen_US
dc.subject.keywordsEXCHANGE-CORRELATION ENERGYen_US
dc.titleBridging molecular dynamics and correlated wave-function methods for accurate finite-temperature propertiesen_US
dc.typeJournal articleen_US
dc.type.descriptionC1 - Articlesen_US
dcterms.bibliographicCitationRocca, D; Dixit, A; Badawi, M; Lebegue, S; Gould, T; Bucko, T, Bridging molecular dynamics and correlated wave-function methods for accurate finite-temperature properties, Physical Review Materials , 2019, 3 (4)en_US
dc.date.updated2019-10-18T02:53:04Z
dc.description.versionVersion of Record (VoR)en_US
gro.rights.copyright© 2019 American Physical Society. The attached file is reproduced here in accordance with the copyright policy of the publisher. Please refer to the journal's website for access to the definitive, published version.en_US
gro.hasfulltextFull Text
gro.griffith.authorGould, Tim J.


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