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

Tancogne-Dejean, N., Rubio, A., & Ullrich, C. A. (2023). Constructing semilocal approximations for noncollinear spin density functional theory featuring exchange-correlation torques. Physical Review B, 107(16): 165111. doi:10.1103/PhysRevB.107.165111.

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Item Permalink: https://hdl.handle.net/21.11116/0000-000A-DDA5-3 Version Permalink: https://hdl.handle.net/21.11116/0000-000C-F206-C
Genre: Journal Article

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PhysRevB.107.165111.pdf (Publisher version), 845KB
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© the Author(s). Published by the American Physical Society
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https://arxiv.org/abs/2208.07729 (Preprint)
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https://doi.org/10.1103/PhysRevB.107.165111 (Publisher version)
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 Creators:
Tancogne-Dejean, N.1, 2, 3, Author           
Rubio, A.1, 2, 4, 5, Author           
Ullrich, C. A.6, Author
Affiliations:
1Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266715              
2Center for Free-Electron Laser Science, ou_persistent22              
3European Theoretical Spectroscopy Facility (ETSF), ou_persistent22              
4Nano-Bio Spectroscopy Group, Universidad del Paìs Vasco UPV/EHU, ou_persistent22              
5Center for Computational Quantum Physics (CCQ), The Flatiron Institute, ou_persistent22              
6Department of Physics and Astronomy, University of Missouri, ou_persistent22              

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 Abstract: We 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.

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Language(s): eng - English
 Dates: 2022-12-122022-07-222023-03-222023-04-072023-04-15
 Publication Status: Issued
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 Rev. Type: Peer
 Identifiers: arXiv: 2208.07729
DOI: 10.1103/PhysRevB.107.165111
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Project name : N.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.
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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: 107 (16) Sequence Number: 165111 Start / End Page: - Identifier: ISSN: 1098-0121
CoNE: https://pure.mpg.de/cone/journals/resource/954925225008