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  Parameter-free hybridlike functional based on an extended Hubbard model: DFT+U+V

Tancogne-Dejean, N., & Rubio, A. (2020). Parameter-free hybridlike functional based on an extended Hubbard model: DFT+U+V. Physical Review B, 102(15): 155117. doi:10.1103/PhysRevB.102.155117.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0007-33D3-1 Version Permalink: http://hdl.handle.net/21.11116/0000-0007-33D4-0
Genre: Journal Article

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PhysRevB.102.155117.pdf (Publisher version), 640KB
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PhysRevB.102.155117.pdf
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Open Access. - 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.
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2020
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https://dx.doi.org/10.1103/PhysRevB.102.155117 (Publisher version)
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 Creators:
Tancogne-Dejean, N.1, 2, 3, Author              
Rubio, A.1, 2, 3, 4, 5, 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 País Vasco, CFM CSIC-UPV/EHU-MPC, ou_persistent22              
5Center for Computational Quantum Physics (CCQ), The Flatiron Institute, ou_persistent22              

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 Abstract: In this paper, we propose an energy functional at the level of DFT+U+V that allows us to compute self-consistently the values of the onsite interaction, Hubbard U and Hund J, as well as the intersite interaction V. This functional extends the previously proposed ACBN0 functional [L. A. Agapito et al., Phys. Rev. X 5, 011006 (2015)] including both onsite and intersite interactions. We show that this ab initio self-consistent functional yields improved electronic properties for a wide range of materials, ranging from sp materials to strongly correlated materials. This functional can also be seen as an alternative general and systematic way to construct parameter-free hybrid functionals, based on the extended Hubbard model and a selected set of Coulomb integrals, and might be used to develop novel approximations. By extending the DFT+U method to materials where strong local and nonlocal interactions are relevant, this work opens the door to the ab initio study the electronic, ionic, and optical properties of a larger class of strongly correlated materials in and out of equilibrium.

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Language(s): eng - English
 Dates: 2020-04-062020-09-222020-10-132020-10-15
 Publication Status: Published in print
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 Rev. Type: Peer
 Identifiers: DOI: 10.1103/PhysRevB.102.155117
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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: 102 (15) Sequence Number: 155117 Start / End Page: - Identifier: ISSN: 1098-0121
CoNE: https://pure.mpg.de/cone/journals/resource/954925225008