Noncollinear density functional theory having proper invariance and local torque properties
| dc.citation.firstpage | 35117 | en_US |
| dc.citation.journalTitle | Physical Review B | en_US |
| dc.citation.volumeNumber | 87 | en_US |
| dc.contributor.author | Bulik, Ireneusz W. | en_US |
| dc.contributor.author | Scalmani, Giovanni | en_US |
| dc.contributor.author | Frisch, Michael J. | en_US |
| dc.contributor.org | Chemistry | en_US |
| dc.contributor.org | Physics and Astronomy | en_US |
| dc.date.accessioned | 2013-01-28T18:23:20Z | en_US |
| dc.date.available | 2013-01-28T18:23:20Z | en_US |
| dc.date.issued | 2013 | en_US |
| dc.description.abstract | Noncollinear 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. | en_US |
| dc.embargo.terms | none | en_US |
| dc.identifier.citation | Bulik, 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. | en_US |
| dc.identifier.doi | http://dx.doi.org/10.1103/PhysRevB.87.035117 | en_US |
| dc.identifier.uri | https://hdl.handle.net/1911/69842 | en_US |
| dc.language.iso | eng | en_US |
| dc.publisher | American Physical Society | en_US |
| dc.rights | Article 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. | en_US |
| dc.title | Noncollinear density functional theory having proper invariance and local torque properties | en_US |
| dc.type | Journal article | en_US |
| dc.type.dcmi | Text | en_US |
| dc.type.publication | publisher version | en_US |