Controlling Projection-Space Artifacts in DFT+U via Projection-Consistent U_{eff}
Abstract
Density functional theory augmented with a Hubbard correction (DFT+U) is widely used to treat localized electronic states, but its predictions are often sensitive to the choice of the local projection space defining the correlated subspace. This sensitivity poses a practical challenge for computational reproducibility, particularly when projection parameters vary across codes, basis sets, or materials. In this work, we systematically investigate how the effective on-site Coulomb interaction , determined \textit{ab initio} using constrained density functional theory, depends on the size of the local projection space in all-electron APW+lo calculations. Using rutile and anatase TiO and -MnO as representative test cases, we show that applying a single fixed across different projection choices introduces artificial projection-driven errors in total energies, including spurious magnetic ordering transitions and unphysical sensitivity of phase stability. These artifacts are eliminated when is determined in an internally consistent manner for each projection space, yielding projection-consistent DFT+U predictions for lattice parameters, phase energetics, and magnetic ground states. By analyzing total-energy trends alongside the spatial characteristics of the localized orbitals, we demonstrate that the systematic reduction of with increasing projection size originates from orbital relaxation and enhanced electronic screening associated with orbital spatial extension. These results provide a physically motivated framework for controlling projection-space artifacts in DFT+U calculations and for obtaining energetically robust predictions across diverse correlated materials and computational setups.
Keywords
Cite
@article{arxiv.2603.07340,
title = {Controlling Projection-Space Artifacts in DFT+U via Projection-Consistent U_{eff}},
author = {Manjula Raman and Kenneth Park},
journal= {arXiv preprint arXiv:2603.07340},
year = {2026}
}