materialscloud:2025.201
Published December 19, 2025 | Version v1
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Getting the manifold right: The crucial role of orbital resolution in DFT+U for mixed d-f electron compounds

Creators

  • 1. Forschungszentrum Jülich GmbH, Institute of Energy Technologies, Theory and Computation of Energy Materials (IET-3), 52425 Jülich, Germany
  • 2. Jülich Aachen Research Alliance JARA Energy & Center for Simulation and Data Science (CSD) 52428 Jülich, Germany
  • 3. Chair of Theory and Computation of Energy Materials Faculty of Georesources and Materials Engineering RWTH Aachen University, 52062 Aachen, Germany
  • 4. Faculty of Production Engineering, Bremen Center for Computational Materials Science and MAPEX Center for Materials and Processes, Hybrid Materials Interfaces Group, University of Bremen, D-28359 Bremen, Germany
  • 5. U Bremen Excellence Chair, University of Bremen, D-28359 Bremen, Germany
  • 6. PSI Center for Scientific Computing, Theory, and Data, Paul Scherrer Institute, 5232 Villigen PSI, Switzerland

* Contact person

Description

This dataset accompanies the study "Getting the manifold right: The crucial role of orbital resolution in DFT+U for mixed d-f electron compounds" and provides input and output files used to investigate the electronic structure of AUO4 compunds (A = Ni, Mn, Co). The calculations systematically compare standard PBEsol density-functional theory (DFT), shell-averaged DFT+U, and orbital-resolved DFT+U approaches based on orthogonalized atomic orbital (OAO) projectors. The dataset includes self-consistent-field calculations, geometry optimizations, and projected density of states data. In addition, hybrid-functional HSE06 calculations performed with VASP are provided for benchmarking purposes. A detailed molecular orbital and bonding analysis for NiUO4, carried out using the LOBSTER code, is also included to elucidate orbital hybridization and chemical bonding effects.

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md5:3f8b7eb2d498da14f846f6ca8497c4bf
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md5:439f5c985ec0d9ac6d8d51f4c6dfa37d
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Funding

NCCR MARVEL
MARVEL/P4 - Long-term Integration in the Swiss Scientific Landscape pillar4

References

Preprint
K. Warda, E. Macke, I. Timrov, L. Colombi Ciacchi, P. M. Kowalski, "Getting the manifold right: The crucial role of orbital resolution in DFT+U for mixed d-f electron compounds," arXiv:2508.16435 (2025), doi: https://doi.org/10.48550/arXiv.2508.16435

Journal reference (Paper in which the data is presented)
Kinga Warda, Eric Macke, Iurii Timrov, Lucio Colombi Ciacchi, Piotr M. Kowalski, "Getting the Manifold Right: The Crucial Role of Orbital Resolution in DFT+U for Mixed d–f Electron Compounds", J. Chem. Theory Comput. 22, 1016 (2026), doi: 10.1021/acs.jctc.5c01406