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dc.creatorPerdew, John P
dc.creatorRuzsinszky, Adrienn
dc.creatorSun, Jianwei
dc.creatorNepal, Niraj K
dc.creatorKaplan, Aaron D
dc.date.accessioned2021-01-25T14:16:49Z
dc.date.available2021-01-25T14:16:49Z
dc.date.issued2021-01-26
dc.identifier.issn0027-8424
dc.identifier.issn1091-6490
dc.identifier.doihttp://dx.doi.org/10.34944/dspace/4917
dc.identifier.other33472975 (pubmed)
dc.identifier.urihttp://hdl.handle.net/20.500.12613/4935
dc.description.abstract<jats:p>Strong correlations within a symmetry-unbroken ground-state wavefunction can show up in approximate density functional theory as symmetry-broken spin densities or total densities, which are sometimes observable. They can arise from soft modes of fluctuations (sometimes collective excitations) such as spin-density or charge-density waves at nonzero wavevector. In this sense, an approximate density functional for exchange and correlation that breaks symmetry can be more revealing (albeit less accurate) than an exact functional that does not. The examples discussed here include the stretched H<jats:sub>2</jats:sub> molecule, antiferromagnetic solids, and the static charge-density wave/Wigner crystal phase of a low-density jellium. Time-dependent density functional theory is used to show quantitatively that the static charge-density wave is a soft plasmon. More precisely, the frequency of a related density fluctuation drops to zero, as found from the frequency moments of the spectral function, calculated from a recent constraint-based wavevector- and frequency-dependent jellium exchange-correlation kernel.</jats:p>
dc.format.extente2017850118-e2017850118
dc.language.isoen
dc.relation.haspartProceedings of the National Academy of Sciences
dc.relation.isreferencedbyProceedings of the National Academy of Sciences
dc.rightsAll Rights Reserved
dc.subjectdensity functional theory (DFT)
dc.subjectjellium
dc.subjectsymmetry breaking
dc.titleInterpretations of ground-state symmetry breaking and strong correlation in wavefunction and density functional theories
dc.typeArticle
dc.type.genrePre-print
dc.relation.doi10.1073/pnas.2017850118
dc.ada.noteFor Americans with Disabilities Act (ADA) accommodation, including help with reading this content, please contact scholarshare@temple.edu
dc.creator.orcidPerdew, John P|0000-0003-4237-824X
dc.date.updated2021-01-25T14:16:46Z
refterms.dateFOA2021-01-25T14:16:50Z


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