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Constructing semilocal approximations for noncollinear spin density functional theory featuring exchange-correlation torques

dc.contributor.authorTancogne-Dejean, Nicolas
dc.contributor.authorRubio Secades, Angel
dc.contributor.authorUllrich, Carsten A.
dc.date.accessioned2023-05-17T17:15:36Z
dc.date.available2023-05-17T17:15:36Z
dc.date.issued2023-04
dc.identifier.citationPhysical Review B 107(16) : (2023) // Article ID 165111es_ES
dc.identifier.issn2469-9950
dc.identifier.issn2469-9969
dc.identifier.urihttp://hdl.handle.net/10810/61142
dc.description.abstractWe present a semilocal exchange-correlation energy functional for noncollinear spin density functional theory based on short-range expansions of the spin-resolved exchange hole and the two-body density matrix. Our functional is explicitly derived for noncollinear magnetism, is U(1) and SU(2) gauge invariant, and gives rise to nonvanishing exchange-correlation torques. Testing the functional for frustrated antiferromagnetic chromium clusters, the exchange part is shown to perform favorably compared with the far more expensive Slater and optimized effective potentials, and a delicate interplay between exchange and correlation torques is uncovered.es_ES
dc.description.sponsorshipN.T.-D. and A.R. acknowledge support from the European Research Council (ERC-2015-AdG694097), the Cluster of Excellence "CUI: Advanced Imaging of Matter" of the Deutsche Forschungsgemeinschaft (DFG) - EXC 2056 - Project No. 390715994, Grupos Consolidados (IT1453-22), and SFB925. The Flatiron Institute is a division of the Simons Foundation. C.A.U. was supported by DOE Grant No. DE-SC0019109. We thank Giovanni Vignale and Stefano Pittalis for helpful comments.es_ES
dc.language.isoenges_ES
dc.publisherAmerican Physical Societyes_ES
dc.relationinfo:eu-repo/grantAgreement/EC/ERC/694097es_ES
dc.rightsinfo:eu-repo/semantics/openAccesses_ES
dc.rights.urihttp://creativecommons.org/licenses/by/3.0/es/*
dc.titleConstructing semilocal approximations for noncollinear spin density functional theory featuring exchange-correlation torqueses_ES
dc.typeinfo:eu-repo/semantics/articlees_ES
dc.rights.holderPublished by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI. Open access publication funded by the Max Planck Society.es_ES
dc.rights.holderAtribución 3.0 España*
dc.relation.publisherversionhttps://journals.aps.org/prb/abstract/10.1103/PhysRevB.107.165111es_ES
dc.identifier.doi10.1103/PhysRevB.107.165111
dc.contributor.funderEuropean Commission
dc.departamentoesPolímeros y Materiales Avanzados: Física, Química y Tecnologíaes_ES
dc.departamentoeuPolimero eta Material Aurreratuak: Fisika, Kimika eta Teknologiaes_ES


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Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI. Open access publication funded by the Max Planck Society.
Except where otherwise noted, this item's license is described as Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI. Open access publication funded by the Max Planck Society.