DFT+U+V is equivalent to DFT+U with density-dependent hybridized projectors
Abstract
Hubbard-corrected density-functional theory (DFT+) is a popular tool for first-principles modeling of materials with localized or electrons, but its on-site corrections tend to over-localize charge and break covalent bonds. Inter-site 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 -- inter-site corrections are exactly equivalent to on-site DFT+ evaluated on a density-dependent redefinition of the Hubbard projectors, hybridized with those of neighboring sites, providing insight into the explicit mechanism by which 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 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