Wave-function inspired density functional applied to the H2/H2 + challenge

dc.contributorAalto-yliopistofi
dc.contributorAalto Universityen
dc.contributor.authorZhang, Igor Yingen_US
dc.contributor.authorRinke, Patricken_US
dc.contributor.authorScheffler, Matthiasen_US
dc.contributor.departmentDepartment of Applied Physicsen
dc.contributor.groupauthorComputational Electronic Structure Theoryen
dc.contributor.organizationFritz-Haber-Institut der Max-Planck-Gesellschaften_US
dc.contributor.organizationUniversity of California, Santa Barbaraen_US
dc.date.accessioned2016-10-12T12:31:13Z
dc.date.issued2016-07-01en_US
dc.description.abstractWe start from the Bethe-Goldstone equation (BGE) to derive a simple orbital-dependent correlation functional - BGE2 - which terminates the BGE expansion at the second-order, but retains the self-consistent coupling of electron-pair correlations. We demonstrate that BGE2 is size consistent and one-electron 'self-correlation' free. The electron-pair correlation coupling ensures the correct H2 dissociation limit and gives a finite correlation energy for any system even if it has a no energy gap. BGE2 provides a good description of both H2 and dissociation, which is regarded as a great challenge in density functional theory (DFT). We illustrate the behavior of BGE2 analytically by considering H2 in a minimal basis. Our analysis shows that BGE2 captures essential features of the adiabatic connection path that current state-of-the-art DFT approximations do not.en
dc.description.versionPeer revieweden
dc.format.extent1-16
dc.format.mimetypeapplication/pdfen_US
dc.identifier.citationZhang, I Y, Rinke, P & Scheffler, M 2016, ' Wave-function inspired density functional applied to the H 2 /H 2 + challenge ', New Journal of Physics, vol. 18, no. 7, 073026, pp. 1-16 . https://doi.org/10.1088/1367-2630/18/7/073026en
dc.identifier.doi10.1088/1367-2630/18/7/073026en_US
dc.identifier.issn1367-2630
dc.identifier.otherPURE UUID: 29c84213-4e8e-4218-903d-0a6b779c0c68en_US
dc.identifier.otherPURE ITEMURL: https://research.aalto.fi/en/publications/29c84213-4e8e-4218-903d-0a6b779c0c68en_US
dc.identifier.otherPURE LINK: http://www.scopus.com/inward/record.url?scp=84979266139&partnerID=8YFLogxKen_US
dc.identifier.otherPURE FILEURL: https://research.aalto.fi/files/6964006/pdf.pdfen_US
dc.identifier.urihttps://aaltodoc.aalto.fi/handle/123456789/22868
dc.identifier.urnURN:NBN:fi:aalto-201610124968
dc.language.isoenen
dc.relation.ispartofseriesNew Journal of Physicsen
dc.relation.ispartofseriesVolume 18, issue 7en
dc.rightsopenAccessen
dc.subject.keywordadiabatic-connetion pathen_US
dc.subject.keyworddensity-functional theoryen_US
dc.subject.keywordmolecular dissociationen_US
dc.subject.keywordnear-degeneracy correlationen_US
dc.titleWave-function inspired density functional applied to the H2/H2 + challengeen
dc.typeA1 Alkuperäisartikkeli tieteellisessä aikakauslehdessäfi
dc.type.versionpublishedVersion

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