Explicit demonstration of the equivalence between DFT+U and the Hartree-Fock limit of DFT+DMFT

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<oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd">
  <dc:creator>Carta, Alberto</dc:creator>
  <dc:creator>Timrov, Iurii</dc:creator>
  <dc:creator>Mlkvik, Peter</dc:creator>
  <dc:creator>Hampel, Alexander</dc:creator>
  <dc:creator>Ederer, Claude</dc:creator>
  <dc:date>2025-02-26</dc:date>
  <dc:description>Several methods have been developed to improve the predictions of density functional theory (DFT) in the case of strongly correlated electron systems. Out of these approaches, DFT+U, which corresponds to a static treatment of the local interaction, and DFT combined with dynamical mean field theory (DFT+DMFT), which considers local fluctuations, have both proven incredibly valuable in tackling the description of materials with strong local electron-electron interactions. While it is in principle known that the Hartree-Fock (HF) limit of the DFT+DMFT approach should recover DFT+U, demonstrating this equivalence in practice is challenging, due to the very different ways in which the two approaches are generally implemented. In this work, we introduce a way to perform DFT+U calculations in QE using Wannier functions as calculated by Wannier90, which allows us to use the same Hubbard projector functions both in DFT+U and in DFT+DMFT. We benchmark these DFT+U calculations against DFT+DMFT calculations where the DMFT impurity problem is solved within the HF approximation. Considering a number of prototypical materials including NiO, MnO, LaMnO₃, and LuNiO₃, we establish the sameness of the two approaches. Finally, we showcase the versatility of our approach by going beyond the commonly used atomic orbital-like projectors by performing DFT+U calculations for VO₂ using a special set of bond-centered Wannier functions.</dc:description>
  <dc:identifier>https://archive.materialscloud.org/record/2025.31</dc:identifier>
  <dc:identifier>doi:10.24435/materialscloud:fd-r4</dc:identifier>
  <dc:identifier>mcid:2025.31</dc:identifier>
  <dc:identifier>oai:materialscloud.org:2568</dc:identifier>
  <dc:language>en</dc:language>
  <dc:publisher>Materials Cloud</dc:publisher>
  <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
  <dc:rights>Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights>
  <dc:subject>DFT+U</dc:subject>
  <dc:subject>DFT+DMFT</dc:subject>
  <dc:subject>Hartree-Fock</dc:subject>
  <dc:subject>MARVEL</dc:subject>
  <dc:title>Explicit demonstration of the equivalence between DFT+U and the Hartree-Fock limit of DFT+DMFT</dc:title>
  <dc:type>Dataset</dc:type>
</oai_dc:dc>