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QE Tutorial 2022 - First-Principles Calculation of Hubbard Parameters

QE Tutorial 2022 - First-Principles Calculation of Hubbard Parameters

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Intro

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Intro

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QE Tutorial 2022 - First-Principles Calculation of Hubbard Parameters

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  1. 1 Intro
  2. 2 Chromium oxide
  3. 3 Band structure
  4. 4 Occupancy matrices
  5. 5 Results
  6. 6 In practice
  7. 7 Symmetry
  8. 8 Final summary
  9. 9 Exercise without U
  10. 10 Ground statement
  11. 11 MNCF bands
  12. 12 Questions
  13. 13 Band calculation
  14. 14 DFT calculation

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