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DFT+U+V is equivalent to DFT+U with density-dependent hybridized projectors

Materials Science 2026-07-20 v1 Strongly Correlated Electrons Chemical Physics Computational Physics

Abstract

Hubbard-corrected density-functional theory (DFT+UU) is a popular tool for first-principles modeling of materials with localized dd or ff electrons, but its on-site corrections tend to over-localize charge and break covalent bonds. Inter-site +V+V corrections were introduced to counter this and are now widely used, but a formal justification has been lacking. Here we show that -- to first order in V/UV/U -- inter-site corrections are exactly equivalent to on-site DFT+UU evaluated on a density-dependent redefinition of the Hubbard projectors, hybridized with those of neighboring sites, providing insight into the explicit mechanism by which VV affects covalency. If the projectors are held frozen, as is common practice, the equivalence partially breaks down. Beyond reinterpreting the formalism, these results sharpen the questions of how VV should be computed and what the Hubbard subspaces fundamentally are.

Cite

@article{arxiv.2607.18071,
  title  = {DFT+U+V is equivalent to DFT+U with density-dependent hybridized projectors},
  author = {Edward Linscott and Alberto Carta and Nicola Marzari},
  journal= {arXiv preprint arXiv:2607.18071},
  year   = {2026}
}

Comments

8 pages with an additional 6 pages of supplemental material