Explore density-functional theory (DFT) for simulating quantum-chemical behavior of electrons in matter through this JuliaCon 2020 talk. Dive into the DFTK package, a Julia-based platform bridging scientific communities for electronic structure simulations. Learn about the challenges in quantum-chemical modeling, the principles of DFT, and the self-consistent field procedure. Discover how DFTK aims to balance practical performance with flexibility for mathematical development. Gain insights into high-throughput screening, a posteriori error analysis, and SCF algorithms in the context of DFT. Understand the motivations behind developing DFTK and its potential impact on materials research and electronic structure theory.
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
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