Abstract
We present a formulation of the density-functional model 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 correction. We iteratively refine these NGWF projectors and, hence, the functional, such that the correlated subspaces are fully self-consistent with the 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 calculations on systems of unprecedented size.
- Received 5 July 2010
DOI:https://doi.org/10.1103/PhysRevB.82.081102
©2010 American Physical Society