Density-functional theory (DFT) is a widespread method for simulating the quantum-chemical behavior of electrons in matter. This talk presents our package DFTK, which aims to provide a joint platform accessible to different scientific communities.
The quantum-chemical simulation of electronic structures is an established approach in materials research. The desire to tackle even bigger systems and more involved materials, however, keeps posing challenges with respect to physical models, reliability, and performance of methods such as DFT. With DFTK (https://dftk.org/) we provide a Julia package for DFT, which aims to be fast enough for practical calculations, but also flexible to support toy problems for mathematical development in the field.
Contents
00:00 Welcome!
01:14 Overview of the talk
01:33 Why care about electrons?
02:55 Aren't experiment good enough?
04:05 Electronic structure theory
05:36 Problem: computing integral over high-dimension space
06:34 Density Functional Theory (DFT)
07:35 Solving DFT: self-consistent field procedure
08:40 Landscape of DFT codes
09:12 Why do we bother with developing DFTK.jl?
12:01 Overview of DFTK.jl
13:29 The only way we can manage it awesome Julia community and ecosystem
14:35 Lowering the entrance barrier for researches
17:44 High-throughput screening
20:41 A posteriori error analysis in DFT
22:23 A posteriori error analysis with DFTK.jl
24:00 A posteriori error analysis, first results
24:26 Quick look at SCF algorithms
24:43 Summary and outlook
25:40 Acknowledgements
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