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

Article

关键词: NARROW ENERGY BANDS;    ELECTRON CORRELATIONS;    SPECTRA;   

DOI  :  10.1103/PhysRevB.82.081102

来源: SCIE

【 摘 要 】

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.

【 授权许可】

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