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We present a formulation of the density-functional theory + Hubbard model(DFT+U) method that is self-consistent over the choice of Hubbard projectorsused to define the correlated subspaces. In order to overcome the arbitrarinessin this choice, we propose the use of non-orthogonal generalized Wannierfunctions (NGWFs) as projectors for the DFT+U correction. We iteratively refinethese NGWF projectors and, hence, the DFT+U functional, such that thecorrelated subspaces are fully self-consistent with the DFT+U ground-state. Wediscuss the convergence characteristics of this algorithm and compareground-state properties thus computed with those calculated using hydrogenicprojectors. Our approach is implemented within, but not restricted to, alinear-scaling DFT framework, opening the path to DFT+U calculations on systemsof unprecedented size.

Projector self-consistent DFT+U using non-orthogonal generalized Wannier functions