DFTK - A Julian Approach for Simulating Electrons in Solids

DFTK - A Julian Approach for Simulating Electrons in Solids

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Acknowledgements

20 of 20

20 of 20

Acknowledgements

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DFTK - A Julian Approach for Simulating Electrons in Solids

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  1. 1 Welcome!
  2. 2 Overview of the talk
  3. 3 Why care about electrons?
  4. 4 Aren't experiment good enough?
  5. 5 Electronic structure theory
  6. 6 Problem: computing integral over high-dimension space
  7. 7 Density Functional Theory (DFT)
  8. 8 Solving DFT: self-consistent field procedure
  9. 9 Landscape of DFT codes
  10. 10 Why do we bother with developing DFTK.jl?
  11. 11 Overview of DFTK.jl
  12. 12 The only way we can manage it awesome Julia community and ecosystem
  13. 13 Lowering the entrance barrier for researches
  14. 14 High-throughput screening
  15. 15 A posteriori error analysis in DFT
  16. 16 A posteriori error analysis with DFTK.jl
  17. 17 A posteriori error analysis, first results
  18. 18 Quick look at SCF algorithms
  19. 19 Summary and outlook
  20. 20 Acknowledgements

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