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Projector self-consistent DFT+U using nonorthogonal generalized Wannier functions

David D. O’Regan, Nicholas D. M. Hine, Mike C. Payne, and Arash A. Mostofi
Phys. Rev. B 82, 081102(R) – Published 5 August 2010

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.

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  • Received 5 July 2010

DOI:https://doi.org/10.1103/PhysRevB.82.081102

©2010 American Physical Society

Authors & Affiliations

David D. O’Regan1,*, Nicholas D. M. Hine1,2, Mike C. Payne1, and Arash A. Mostofi2

  • 1Cavendish Laboratory, University of Cambridge, J. J. Thomson Avenue, Cambridge CB3 0HE, United Kingdom
  • 2The Thomas Young Centre, Imperial College London, London SW7 2AZ, United Kingdom

  • *ddo20@cam.ac.uk

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Issue

Vol. 82, Iss. 8 — 15 August 2010

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