Noncollinear density functional theory having proper invariance and local torque properties

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dc.citation.firstpage35117
dc.citation.journalTitlePhysical Review B
dc.citation.volumeNumber87
dc.contributor.authorBulik, Ireneusz W.
dc.contributor.authorScalmani, Giovanni
dc.contributor.authorFrisch, Michael J.
dc.date.accessioned2013-01-28T18:23:20Z
dc.date.available2013-01-28T18:23:20Z
dc.date.issued2013
dc.description.abstractNoncollinear spins are among the most interesting features of magnetic materials, and their accurate description is a central goal of density functional theory applied to periodic solids. However, these calculations typically yield a magnetization vector that is everywhere parallel to the exchange-correlation magnetic field. No meaningful description of spin dynamics can emerge from a functional constrained to have vanishing local magnetic torque. In this contribution we present a generalization to periodic systems of the extension of exchange-correlation functionals to the noncollinear regime, proposed by Scalmani and Frisch [J. Chem. Theory Comput. 8, 2193 (2012)]. This extension does afford a nonvanishing local magnetic torque and is free of numerical instabilities. As illustrative examples, we discuss frustrated triangular and kagome lattices evaluated with various density functionals, including screened hybrid functionals.
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dc.identifier.citationBulik, Ireneusz W., Scalmani, Giovanni and Frisch, Michael J.. "Noncollinear density functional theory having proper invariance and local torque properties." <i>Physical Review B,</i> 87, (2013) American Physical Society: 35117. http://dx.doi.org/10.1103/PhysRevB.87.035117.
dc.identifier.doihttp://dx.doi.org/10.1103/PhysRevB.87.035117
dc.identifier.urihttps://hdl.handle.net/1911/69842
dc.language.isoeng
dc.publisherAmerican Physical Society
dc.rightsArticle is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.
dc.titleNoncollinear density functional theory having proper invariance and local torque properties
dc.typeJournal article
dc.type.dcmiText
dc.type.publicationpublisher version
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