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Projector self-consistent DFT plus U using nonorthogonal generalized Wannier functions
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O'Regan, David D., Hine, Nicholas, Payne, Mike C. and Mostofi, Arash A. (2010) Projector self-consistent DFT plus U using nonorthogonal generalized Wannier functions. Physical Review B (Condensed Matter and Materials Physics), 82 (8). 081102(R). doi:10.1103/PhysRevB.82.081102 ISSN 1098-0121.
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Official URL: http://dx.doi.org/10.1103/PhysRevB.82.081102
Abstract
We present a formulation of the density-functional theory+Hubbard model (DFT+U) method that is self-consistent over the choice of Hubbard projectors used to define the correlated subspaces. In order to overcome the arbitrariness in this choice, we propose the use of nonorthogonal generalized Wannier functions (NGWFs) as projectors for the DFT+U correction. We iteratively refine these NGWF projectors and, hence, the DFT+U functional, such that the correlated subspaces are fully self-consistent with the DFT+U ground state. We discuss the convergence characteristics of this algorithm and compare ground-state properties thus computed with those calculated using hydrogenic projectors. Our approach is implemented within, but not restricted to, a linear-scaling DFT framework, opening the path to DFT+U calculations on systems of unprecedented size.
Item Type: | Journal Article | ||||
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Subjects: | Q Science > QC Physics | ||||
Divisions: | Faculty of Science, Engineering and Medicine > Science > Physics | ||||
Library of Congress Subject Headings (LCSH): | Physics, Density functionals, Hubbard model, Mathematical physics | ||||
Journal or Publication Title: | Physical Review B (Condensed Matter and Materials Physics) | ||||
Publisher: | American Physical Society | ||||
ISSN: | 1098-0121 | ||||
Official Date: | 2010 | ||||
Dates: |
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Volume: | 82 | ||||
Number: | 8 | ||||
Article Number: | 081102(R) | ||||
DOI: | 10.1103/PhysRevB.82.081102 | ||||
Status: | Peer Reviewed | ||||
Publication Status: | Published | ||||
Access rights to Published version: | Restricted or Subscription Access | ||||
Date of first compliant deposit: | 1 April 2016 | ||||
Date of first compliant Open Access: | 1 April 2016 | ||||
Funder: | Engineering and Physical Sciences Research Council (EPSRC), Research Councils UK (RCUK), National University of Ireland | ||||
Grant number: | EP/F032773/1 |
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