materialscloud:2026.165
Published August 29, 2026 | Version v2
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DFT+U+V is equivalent to DFT+U with density-dependent hybridized projectors

Creators

  • 1. ROR icon Paul Scherrer Institute
  • 2. ROR icon École Polytechnique Fédérale de Lausanne
  • 3. ROR icon University of Cambridge

* Contact person

Description

This archive contains the data supporting the manuscript of the same title. The calculations are for bulk antiferromagnetic (type-II) NiO in a four-atom rhombohedral cell, and comprise the Wannierization of the Kohn-Sham manifold, the linear-response calculation of the on-site (U) and inter-site (V) Hubbard parameters, DFT+U+V calculations, and the construction of the block-diagonalizing and hybridized projectors discussed in the manuscript.

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Funding

Accurate and efficient electronic-structure functionals for energies and spectra of materials 213082
Swiss National Science Foundation
MARVEL/P4 – Long-term Integration in the Swiss Scientific Landscape pillar4
NCCR MARVEL

References

Preprint (Preprint where the data is discussed)
E. Linscott, A. Carta, N. Marzari, arXiv 2607.18071 (2026), doi: 10.48550/arXiv.2607.18071