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

DOI

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.

Identifier
DOI https://doi.org/10.24435/materialscloud:fd-r4
Related Identifier https://doi.org/10.48550/arXiv.2411.03937
Related Identifier https://doi.org/10.1103/PhysRevResearch.7.013289
Related Identifier https://archive.materialscloud.org/communities/mcarchive
Related Identifier https://doi.org/10.24435/materialscloud:68-g8
Metadata Access https://archive.materialscloud.org/oai2d?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:2568
Provenance
Creator Carta, Alberto; Timrov, Iurii; Mlkvik, Peter; Hampel, Alexander; Ederer, Claude
Publisher Materials Cloud
Contributor Carta, Alberto; Timrov, Iurii; Mlkvik, Peter; Hampel, Alexander; Ederer, Claude
Publication Year 2025
Rights info:eu-repo/semantics/openAccess; Creative Commons Attribution 4.0 International; https://creativecommons.org/licenses/by/4.0/legalcode
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type info:eu-repo/semantics/other
Format text/markdown; application/zip
Discipline Materials Science and Engineering