Accurate localized resolution of identity approach for linear-scaling hybrid density functionals and for many-body perturbation theory,

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dc.contributor Aalto-yliopisto fi
dc.contributor Aalto University en
dc.contributor.author Ihrig, A.C.
dc.contributor.author Wieferink, J.
dc.contributor.author Zhang, I.Y.
dc.contributor.author Ropo, M.
dc.contributor.author Ren, X.
dc.contributor.author Rinke, P.
dc.contributor.author Scheffler, M.
dc.contributor.author Blum, V.
dc.date.accessioned 2016-09-23T06:40:37Z
dc.date.issued 2015
dc.identifier.citation Ihrig , A C , Wieferink , J , Zhang , I Y , Ropo , M , Ren , X , Rinke , P , Scheffler , M & Blum , V 2015 , ' Accurate localized resolution of identity approach for linear-scaling hybrid density functionals and for many-body perturbation theory, ' NEW JOURNAL OF PHYSICS , vol 17 , no. 9 , 093020 , pp. 1-20 . DOI: 10.1088/1367-2630/17/9/093020 en
dc.identifier.issn 1367-2630
dc.identifier.other PURE UUID: ed5d9912-7c55-47f3-bd1b-cf47d173a4e0
dc.identifier.other PURE ITEMURL: https://research.aalto.fi/en/publications/accurate-localized-resolution-of-identity-approach-for-linearscaling-hybrid-density-functionals-and-for-manybody-perturbation-theory(ed5d9912-7c55-47f3-bd1b-cf47d173a4e0).html
dc.identifier.other PURE LINK: http://stacks.iop.org/1367-2630/17/i
dc.identifier.other PURE FILEURL: https://research.aalto.fi/files/2170893/pdf.pdf
dc.identifier.uri https://aaltodoc.aalto.fi/handle/123456789/22249
dc.description.abstract A key component in calculations of exchange and correlation energies is the Coulomb operator, which requires the evaluation of two-electron integrals. For localized basis sets, these four-center integrals are most efficiently evaluated with the resolution of identity (RI) technique, which expands basis-function products in an auxiliary basis. In this work we show the practical applicability of a localized RI-variant ('RI-LVL'), which expands products of basis functions only in the subset of those auxiliary basis functions which are located at the same atoms as the basis functions. We demonstrate the accuracy of RI-LVL for Hartree–Fock calculations, for the PBE0 hybrid density functional, as well as for RPA and MP2 perturbation theory. Molecular test sets used include the S22 set of weakly interacting molecules, the G3 test set, as well as the G2–1 and BH76 test sets, and heavy elements including titanium dioxide, copper and gold clusters. Our RI-LVL implementation paves the way for linear-scaling RI-based hybrid functional calculations for large systems and for all-electron many-body perturbation theory with significantly reduced computational and memory cost. en
dc.format.extent 1-20
dc.format.mimetype application/pdf
dc.language.iso en en
dc.relation.ispartofseries NEW JOURNAL OF PHYSICS en
dc.relation.ispartofseries Volume 17, issue 9 en
dc.rights openAccess en
dc.subject.other 114 Physical sciences en
dc.subject.other 221 Nanotechnology en
dc.subject.other 214 Mechanical engineering en
dc.subject.other 218 Environmental engineering en
dc.title Accurate localized resolution of identity approach for linear-scaling hybrid density functionals and for many-body perturbation theory, en
dc.type A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä fi
dc.description.version Peer reviewed en
dc.contributor.department Department of Applied Physics
dc.subject.keyword electronic structure
dc.subject.keyword exact exchange
dc.subject.keyword hybrid functionals
dc.subject.keyword linear scaling
dc.subject.keyword many-body perturbation theory
dc.subject.keyword resolution of identity
dc.subject.keyword 114 Physical sciences
dc.subject.keyword 221 Nanotechnology
dc.subject.keyword 214 Mechanical engineering
dc.subject.keyword 218 Environmental engineering
dc.identifier.urn URN:NBN:fi:aalto-201609234253
dc.identifier.doi 10.1088/1367-2630/17/9/093020
dc.type.version publishedVersion


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