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UID:pretalx-juliacon-2026-ZKCBJY@pretalx.com
DTSTART;TZID=CET:20260814T143000
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DESCRIPTION:Plane-wave density-functional theory (DFT) is one of the most w
 idely employed simulation approaches for modelling materials atomistically
 \, taking an accurate quantum-mechanical description of electrons. Since 2
 019 we develop the Density-Functional ToolKit (DFTK\, https://dftk.org)\, 
 a Julia-based code for plane-wave DFT. Right now\, with about 10k lines of
  code\, the code remains tractable\, despite we recently managed to consid
 erably expand its features. Noteworthy recent extensions is the scaling to
  multiple GPUs as well as advanced and expensive electronic structure mode
 ls\, such as Hybrid DFT or DFT with Hubbard corrections. I will sketch the
  challenges with respect to keeping code concise despite the feature exten
 sion and why we believe this is the right direction in the age of differen
 tiable scientific computing. Despite our goal to avoid hand-optimised code
  and custom kernels\, our code has state-of-the-art performance\, which I 
 will illustrate with some recent benchmarks.\n\nThis talk reports on work 
 that has been conducted over the past two years jointly with many DFTK con
 tributors\, including Augustin Bussy (ETH Zürich)\, Bruno Ploumhans (EPFL
 )\, Antoine Levitt (Université Paris-Saclay)\, Tobias Schäfer (TU Vienna
 )\, Niklas Schmitz (EPFL)\, Francesco Sicignano (Scuola Normale Superiore\
 , Pisa).
DTSTAMP:20260502T103430Z
LOCATION:Room 4
SUMMARY:Extending DFTK.jl's features\, but not its code complexity - Michae
 l F. Herbst
URL:https://pretalx.com/juliacon-2026/talk/ZKCBJY/
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