Problem: computing integral over high-dimension space
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Density Functional Theory (DFT)
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Solving DFT: self-consistent field procedure
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Landscape of DFT codes
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Why do we bother with developing DFTK.jl?
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Overview of DFTK.jl
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The only way we can manage it awesome Julia community and ecosystem
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Lowering the entrance barrier for researches
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High-throughput screening
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A posteriori error analysis in DFT
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A posteriori error analysis with DFTK.jl
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A posteriori error analysis, first results
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Quick look at SCF algorithms
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Summary and outlook
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Acknowledgements
Description:
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