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  U(1)×SU(2) gauge invariance made simple for density functional approximations

Pittalis, S., Vignale, G., & Eich, F. G. (2017). U(1)×SU(2) gauge invariance made simple for density functional approximations. Physical Review B, 96(3): 035141. doi:10.1103/PhysRevB.96.035141.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0001-A49C-6 Version Permalink: http://hdl.handle.net/21.11116/0000-0004-B7EF-1
Genre: Journal Article

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PhysRevB.96.035141.pdf (Publisher version), 150KB
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PhysRevB.96.035141.pdf
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2017
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© American Physical Society

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https://dx.doi.org/10.1103/PhysRevB.96.035141 (Publisher version)
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https://arxiv.org/abs/1704.07304 (Preprint)
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 Creators:
Pittalis, S.1, Author
Vignale, G.2, Author
Eich, F. G.3, Author              
Affiliations:
1Istituto Nanoscienze, Consiglio Nazionale delle Ricerche, ou_persistent22              
2Department of Physics and Astronomy, University of Missouri, ou_persistent22              
3Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266715              

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 Abstract: A semirelativistic density-functional theory that includes spin-orbit couplings and Zeeman fields on equal footing with the electromagnetic potentials, is an appealing framework to develop a unified first-principles computational approach for noncollinear magnetism, spintronics, orbitronics, and topological states. The basic variables of this theory include the paramagnetic current and the spin-current density, besides the particle and the spin density, and the corresponding exchange-correlation (xc) energy functional is invariant under local U(1)×SU(2) gauge transformations. The xc-energy functional must be approximated to enable practical applications, but, contrary to the case of the standard density functional theory, finding simple approximations suited to deal with realistic atomistic inhomogeneities has been a long-standing challenge. Here we propose a way out of this impasse by showing that approximate gauge-invariant functionals can be easily generated from existing approximate functionals of ordinary density-functional theory by applying a simple minimal substitution on the kinetic energy density, which controls the short-range behavior of the exchange hole. Our proposal opens the way to the construction of approximate, yet nonempirical functionals, which do not assume weak inhomogeneity and therefore may have a wide range of applicability in atomic, molecular, and condensed matter physics.

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Language(s): eng - English
 Dates: 2017-04-232017-07-212017-07-21
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1103/PhysRevB.96.035141
arXiv: 1704.07304
 Degree: -

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Project name : S.P. was supported by the European Community through the FP7’s Marie-Curie International-Incoming Fellowship, Grant Agreement No. 623413. G.V. acknowledges support from DOE Grant No. DE-FG02-05ER46203. F.G.E. has received funding from the European Union’s Framework Programme for Research and Innovation Horizon 2020 (2014– 2020) under the Marie Skłodowska-Curie Grant Agreement No. 701796.
Grant ID : 701796
Funding program : Horizon 2020 (H2020)
Funding organization : European Commission (EC)

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Title: Physical Review B
  Abbreviation : Phys. Rev. B
Source Genre: Journal
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Publ. Info: Woodbury, NY : American Physical Society
Pages: - Volume / Issue: 96 (3) Sequence Number: 035141 Start / End Page: - Identifier: ISSN: 1098-0121
CoNE: /journals/resource/954925225008