Published February 26, 2025 | Version v1
Dataset Open

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

  • 1. Materials Theory group, Eidgenössische Technische Hochschule Zürich (ETH), 8093 Zürich, Switzerland
  • 2. Laboratory for Materials Simulations (LMS), Paul Scherrer Institut (PSI), CH-5232 Villigen, Switzerland
  • 3. Center for Computational Quantum Physics (CCQ), Flatiron Institute, 162 5th Avenue, New York, NY 10010, USA

* Contact person

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.

Files

File preview

files_description.md

All files

Files (673.5 MiB)

Name Size
md5:dd3a3432989f6c9216a649bdcc6f1967
202 Bytes Preview Download
md5:9f7e0d9780619f39b1446bea1489e332
673.5 MiB Preview Download

References

Preprint
A. Carta, I. Timrov, P. Mlkvik, A. Hampel, C. Ederer, arXiv:2411.03937v1 (2025), doi: 10.48550/arXiv.2411.03937

Journal reference
A. Carta, I. Timrov, P. Mlkvik, A. Hampel, C. Ederer, Phys. Rev. Res. 7, 013289 (2025)., doi: 10.1103/PhysRevResearch.7.013289