Physics – Condensed Matter – Materials Science
Scientific paper
2010-04-27
Phys. Rev. B 82, 081102(R) (2010)
Physics
Condensed Matter
Materials Science
4 pages, 3 figures. This version (v2) matches that accepted for Physical Review B Rapid Communications on 26th July 2010
Scientific paper
10.1103/PhysRevB.82.081102
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 non-orthogonal 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.
Hine Nicholas D. M.
Mostofi Arash A.
O'Regan David D.
Payne Mike C.
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