We present an approach to the DFT+U method (Density Functional Theory + Hubbard model) within which the computational effort for calculation of ground state energies and forces scales linearly with system size. We employ a formulation of the Hubbard model using nonorthogonal projector functions to define the localized subspaces, and apply it to a local-orbital DFT method including in situ orbital optimization. The resulting approach thus combines linear-scaling and systematic variational convergence. We demonstrate the scaling of the method by applying it to nickel oxide nano-clusters with sizes exceeding 7,000 atoms.
@article{arxiv.1111.5943,
title = {Linear-scaling DFT+U with full local orbital optimization},
author = {David D. O'Regan and Nicholas D. M. Hine and Mike C. Payne and Arash A. Mostofi},
journal= {arXiv preprint arXiv:1111.5943},
year = {2012}
}
Comments
10 pages, 4 figures. This version (v3) matches that accepted for Physical Review B on 30th January 2012