DFT+U and DFT+U+V: Basic Concepts and Applications - Advanced Quantum ESPRESSO Tutorial 2022

DFT+U and DFT+U+V: Basic Concepts and Applications - Advanced Quantum ESPRESSO Tutorial 2022

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2 of 24

2 of 24

Outline

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DFT+U and DFT+U+V: Basic Concepts and Applications - Advanced Quantum ESPRESSO Tutorial 2022

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  1. 1 Intro
  2. 2 Outline
  3. 3 Density Functional Theory
  4. 4 Case study: cathode materials of Li batteries
  5. 5 LixCoPO4: e localization and energetics Assessing the oxidation state: total occupation of atomic d states of Co
  6. 6 Band vs localized pictures: the Hubbard model
  7. 7 DFT+U: general idea
  8. 8 DFT+U: correcting DFT with the Hubbard model
  9. 9 How does the +U correction work?
  10. 10 e-localization: defects
  11. 11 Fe minerals of the Earth's interior
  12. 12 Raman spectra from DFT+U
  13. 13 LiMnPO4: e localization and energetics
  14. 14 Localization and covalency: DFT+U+V
  15. 15 Band semiconductors: Si and GaAs
  16. 16 Band semiconductors: C, Si and Ge
  17. 17 DFT+U+V vs hybrids
  18. 18 Delocalization error
  19. 19 Static (strong) correlation error
  20. 20 Potential discontinuities
  21. 21 Localization in extended systems
  22. 22 DFT+U and the linearization of energy
  23. 23 Symmetry breaking and localization
  24. 24 Summary

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