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Orbital-Resolved DFT+U for Molecules and Solids.

Eric Macke1, Iurii Timrov2, Nicola Marzari2,3

  • 1Faculty of Production Engineering, Bremen Center for Computational Materials Science and MAPEX Center for Materials and Processes, Hybrid Materials Interfaces Group, University of Bremen, Am Fallturm 1, 28359 Bremen, Germany.

Journal of Chemical Theory and Computation
|May 31, 2024
PubMed
Summary
This summary is machine-generated.

We developed an orbital-resolved Hubbard U correction for density-functional theory (DFT). This method significantly improves predictions for materials with localized and hybridized electronic states, offering a more accurate approach for complex systems.

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Area of Science:

  • Computational Chemistry
  • Condensed Matter Physics
  • Quantum Chemistry

Background:

  • Density-functional theory (DFT) with Hubbard U correction (DFT+U) is widely used for materials science.
  • Conventional DFT+U often uses a shell-averaged approach, limiting accuracy for complex electronic structures.
  • Accurate modeling of localized and hybridized electronic states remains a challenge.

Purpose of the Study:

  • To introduce an orbital-resolved extension of the Hubbard U correction to DFT.
  • To enhance the prediction accuracy of energetic, electronic, and structural properties.
  • To provide a computationally efficient and accurate tool for electronic structure calculations.

Main Methods:

  • Developed an orbital-resolved extension of the Hubbard U correction.
  • Obtained numerical Hubbard parameters using linear-response calculations.
  • Applied the method to bulk solids (FeS2, beta-MnO2) and Fe(II) molecular complexes.

Main Results:

  • The orbital-resolved approach significantly improves property predictions compared to shell-averaged methods.
  • Accuracy is particularly enhanced for compounds with both localized and hybridized states.
  • Demonstrated applicability to diverse systems including solids and molecular complexes.

Conclusions:

  • A careful definition of Hubbard manifolds is crucial for extending DFT+U.
  • The orbital-resolved scheme offers a computationally accessible yet accurate method.
  • This approach is valuable for charge-transfer insulators, transition-metal complexes, and hybridized systems.