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  Self-consistent DFT + U method for real-space time-dependent density functional theory calculations

Tancogne-Dejean, N., Oliveira, M. J. T., & Rubio, A. (2017). Self-consistent DFT + U method for real-space time-dependent density functional theory calculations. Physical Review B, 96(24): 245133. doi:10.1103/PhysRevB.96.245133.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0001-7179-8 Version Permalink: http://hdl.handle.net/21.11116/0000-0004-AA39-D
Genre: Journal Article

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PhysRevB.96.245133.pdf (Publisher version), 706KB
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PhysRevB.96.245133.pdf
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2017
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© American Physical Society

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https://dx.doi.org/10.1103/PhysRevB.96.245133 (Publisher version)
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https://arxiv.org/abs/1711.08935 (Preprint)
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 Creators:
Tancogne-Dejean, N.1, 2, Author              
Oliveira, M. J. T.1, 2, Author              
Rubio, A.1, 2, 3, Author              
Affiliations:
1Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266715              
2European Theoretical Spectroscopy Facility (ETSF), ou_persistent22              
3Nano-Bio Spectroscopy Group, Universidad del País Vasco, ou_persistent22              

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Free keywords: ELECTRONIC-STRUCTURE; LDA+U METHOD; SPECTRA; NIO; IMPLEMENTATION; INSULATORS; DIMENSIONS; ACCURATE; OCTOPUS; SYSTEMS
 Abstract: We implemented various DFT+U schemes, including the Agapito, Curtarolo, and Buongiorno Nardelli functional (ACBN0) self-consistent density-functional version of the DFT+U method [Phys. Rev. X 5, 011006 (2015)] within the massively parallel real-space time-dependent density functional theory (TDDFT) code OCTOPUS. We further extended the method to the case of the calculation of response functions with real-time TDDFT+U and to the description of noncollinear spin systems. The implementation is tested by investigating the ground-state and optical properties of various transition-metal oxides, bulk topological insulators, and molecules. Our results are found to be in good agreement with previously published results for both the electronic band structure and structural properties. The self-consistent calculated values of U and J are also in good agreement with the values commonly used in the literature. We found that the time-dependent extension of the self-consistent DFT+U method yields improved optical properties when compared to the empirical TDDFT+U scheme. This work thus opens a different theoretical framework to address the nonequilibrium properties of correlated systems.

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Language(s): eng - English
 Dates: 2017-11-192017-12-222017-12-22
 Publication Status: Published in print
 Pages: 9
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1103/PhysRevB.96.245133
arXiv: 1711.08935
 Degree: -

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Project name : We acknowledge financial support from the European Research Council (Grant No. ERC-2015-AdG-694097), Grupos Consolidados UPV/EHU (IT578-13), and the European Union’s H2020 program under Grant Agreement No. 676580 (NOMAD). N.T.-D. would like to acknowledge T. Brumme for interesting and fruitful discussions.
Grant ID : 676580
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 (24) Sequence Number: 245133 Start / End Page: - Identifier: ISSN: 1098-0121
CoNE: /journals/resource/954925225008