Accelerating the Calculation of Koopmans Screening Parameters Using Machine Learning

Accelerating the Calculation of Koopmans Screening Parameters Using Machine Learning

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Retrogression

10 of 19

10 of 19

Retrogression

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Accelerating the Calculation of Koopmans Screening Parameters Using Machine Learning

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  1. 1 Intro
  2. 2 Project overview
  3. 3 Step by step
  4. 4 First step
  5. 5 Second step
  6. 6 Mapping orbital densities
  7. 7 Local decomposition
  8. 8 Invariance
  9. 9 Power spectrum
  10. 10 Retrogression
  11. 11 Equipments workflow
  12. 12 Testing the model
  13. 13 Results
  14. 14 Mean model
  15. 15 Training results
  16. 16 Baseline model
  17. 17 Test results
  18. 18 Conclusions
  19. 19 Questions

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