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dc.contributor.authorTawfik, Sherif Abdulkader
dc.contributor.authorGould, Tim
dc.contributor.authorStampfl, Catherine
dc.contributor.authorFord, Michael J
dc.date.accessioned2019-10-21T04:31:44Z
dc.date.available2019-10-21T04:31:44Z
dc.date.issued2018
dc.identifier.issn2475-9953
dc.identifier.doi10.1103/PhysRevMaterials.2.034005
dc.identifier.urihttp://hdl.handle.net/10072/388572
dc.description.abstractIn 2012, Björkman et al. posed the question "Are we van der Waals ready?" [T. Björkman, J. Phys.: Condens. Matter 24, 424218 (2012)JCOMEL0953-898410.1088/0953-8984/24/42/424218] about the ability of ab initio modeling to reproduce van der Waals (vdW) dispersion forces in layered materials. The answer at that time was no, however. Here we report on a new generation of vdW dispersion models and show that one, i.e., the fractionally ionic atom theory with many-body dispersions, offers close to quantitative predictions for layered structures. Furthermore, it does so from a qualitatively correct picture of dispersion forces. Other methods, such as D3 and optB88vdW, also work well, albeit with some exceptions. We thus argue that we are nearly vdW ready and that some modern dispersion methods are accurate enough to be used for nanomaterial prediction, albeit with some caution required.
dc.description.peerreviewedYes
dc.languageEnglish
dc.language.isoeng
dc.publisherAmerican Physical Society
dc.relation.ispartofpagefrom034005:1
dc.relation.ispartofpageto034005:6
dc.relation.ispartofissue3
dc.relation.ispartofjournalPhysical Review Materials
dc.relation.ispartofvolume2
dc.subject.fieldofresearchNanomaterials
dc.subject.fieldofresearchcode401807
dc.subject.keywordsScience & Technology
dc.subject.keywordsTechnology
dc.subject.keywordsMaterials Science, Multidisciplinary
dc.subject.keywordsMaterials Science
dc.subject.keywordsAPPROXIMATION
dc.titleEvaluation of van der Waals density functionals for layered materials
dc.typeJournal article
dc.type.descriptionC1 - Articles
dcterms.bibliographicCitationTawfik, SA; Gould, T; Stampfl, C; Ford, MJ, Evaluation of van der Waals density functionals for layered materials, Physical Review Materials , 2018, 2 (3), pp. 034005:1- 034005:6
dc.date.updated2019-10-21T04:27:30Z
dc.description.versionVersion of Record (VoR)
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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