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Controlling Projection-Space Artifacts in DFT+U via Projection-Consistent U_{eff}

Strongly Correlated Electrons 2026-04-13 v2 Materials Science

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 UeffU_{\mathrm{eff}}, 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 TiO2_2 and β\beta-MnO2_2 as representative test cases, we show that applying a single fixed UeffU_{\mathrm{eff}} 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 UeffU_{\mathrm{eff}} 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 dd orbitals, we demonstrate that the systematic reduction of UeffU_{\mathrm{eff}} 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}
}
R2 v1 2026-07-01T11:08:42.449Z