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