DFTK - A Julian Approach for Simulating Electrons in Solids
The Julia Programming Language via YouTube
Overview
Syllabus
Welcome!.
Overview of the talk.
Why care about electrons?.
Aren't experiment good enough?.
Electronic structure theory.
Problem: computing integral over high-dimension space.
Density Functional Theory (DFT).
Solving DFT: self-consistent field procedure.
Landscape of DFT codes.
Why do we bother with developing DFTK.jl?.
Overview of DFTK.jl.
The only way we can manage it awesome Julia community and ecosystem.
Lowering the entrance barrier for researches.
High-throughput screening.
A posteriori error analysis in DFT.
A posteriori error analysis with DFTK.jl.
A posteriori error analysis, first results.
Quick look at SCF algorithms.
Summary and outlook.
Acknowledgements.
Taught by
The Julia Programming Language