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Benchmarking van der Waals-treated DFT

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dc.contributor Aalto-yliopisto fi
dc.contributor Aalto University en
dc.contributor.author Schulz, Fabian
dc.contributor.author Liljeroth, Peter
dc.contributor.author Seitsonen, Ari P.
dc.date.accessioned 2019-09-03T13:49:50Z
dc.date.available 2019-09-03T13:49:50Z
dc.date.issued 2019-08-09
dc.identifier.citation Schulz , F , Liljeroth , P & Seitsonen , A P 2019 , ' Benchmarking van der Waals-treated DFT : The case of hexagonal boron nitride and graphene on Ir(111) ' Physical Review Materials , vol. 3 , no. 8 , 084001 , pp. 1-11 . https://doi.org/10.1103/PhysRevMaterials.3.084001 en
dc.identifier.issn 2475-9953
dc.identifier.other PURE UUID: d28bcb25-1497-4963-8042-be0f492962d2
dc.identifier.other PURE ITEMURL: https://research.aalto.fi/en/publications/benchmarking-van-der-waalstreated-dft(d28bcb25-1497-4963-8042-be0f492962d2).html
dc.identifier.other PURE LINK: http://www.scopus.com/inward/record.url?scp=85070546586&partnerID=8YFLogxK
dc.identifier.other PURE FILEURL: https://research.aalto.fi/files/36257268/PhysRevMaterials.3.084001.pdf
dc.identifier.uri https://aaltodoc.aalto.fi/handle/123456789/40132
dc.description | openaire: EC/H2020/788185/EU//E-DESIGN
dc.description.abstract There is enormous recent interest in weak, van der Waals-type (vdW) interactions due to their fundamental relevance for two-dimensional materials and the so-called vdW heterostructures. Tackling this problem using computer simulation is very challenging due to the nontrivial, nonlocal nature of these interactions. We benchmark different treatments of London dispersion forces within the density functional theory (DFT) framework on hexagonal boron nitride or graphene monolayers on Ir(111) by comparing the calculated geometries to a comprehensive set of experimental data. The geometry of these systems crucially depends on the interplay between vdW interactions and wave function hybridization, making them excellent test cases for vdW-treated DFT. Our results show strong variations in the calculated atomic geometry. While some of the approximations reproduce the experimental structure, this is rather based on a posteriori comparison with the "target results." General predictive power in vdW-treated DFT is not achieved yet and might require new approaches. en
dc.format.extent 1-11
dc.format.mimetype application/pdf
dc.language.iso en en
dc.publisher American Physical Society
dc.relation info:eu-repo/grantAgreement/EC/H2020/788185/EU//E-DESIGN
dc.relation.ispartofseries Physical Review Materials en
dc.relation.ispartofseries Volume 3, issue 8 en
dc.rights openAccess en
dc.subject.other Materials Science(all) en
dc.subject.other Physics and Astronomy (miscellaneous) en
dc.subject.other 114 Physical sciences en
dc.title Benchmarking van der Waals-treated DFT en
dc.type A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä fi
dc.description.version Peer reviewed en
dc.contributor.department Atomic Scale Physics
dc.contributor.department Department of Applied Physics
dc.contributor.department PSL Research University
dc.contributor.department Department of Applied Physics en
dc.subject.keyword Materials Science(all)
dc.subject.keyword Physics and Astronomy (miscellaneous)
dc.subject.keyword 114 Physical sciences
dc.identifier.urn URN:NBN:fi:aalto-201909035174
dc.identifier.doi 10.1103/PhysRevMaterials.3.084001
dc.type.version publishedVersion

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