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SUMMARY:Extending DFTK.jl's features\, but not its code complexity - Micha
 el F. Herbst
DTSTART;TZID=Europe/Berlin:20260813T171500
DTEND;TZID=Europe/Berlin:20260813T173000
DTSTAMP:20260814T191021Z
UID:pretalx-juliacon-2026-ZKCBJY@pretalx.com
DESCRIPTION:Plane-wave density-functional theory (DFT) is one of the most 
 widely employed simulation approaches for modelling materials atomisticall
 y\, taking an accurate quantum-mechanical description of electrons. Since 
 2019 we develop the Density-Functional ToolKit (DFTK\, https://dftk.org)\,
  a Julia-based code for plane-wave DFT. Right now\, with about 10k lines o
 f code\, the code remains tractable\, despite we recently managed to consi
 derably expand its features. Noteworthy recent extensions is the scaling t
 o multiple GPUs as well as advanced and expensive electronic structure mod
 els\, such as Hybrid DFT or DFT with Hubbard corrections. I will sketch th
 e challenges with respect to keeping code concise despite the feature exte
 nsion and why we believe this is the right direction in the age of differe
 ntiable scientific computing. Despite our goal to avoid hand-optimised cod
 e 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 co
 ntributors\, including Augustin Bussy (ETH Zürich)\, Bruno Ploumhans (EPF
 L)\, Antoine Levitt (Université Paris-Saclay)\, Tobias Schäfer (TU Vienn
 a)\, Niklas Schmitz (EPFL)\, Francesco Sicignano (Scuola Normale Superiore
 \, Pisa).
LOCATION:Muschel — N2
URL:https://pretalx.com/juliacon-2026/talk/ZKCBJY/
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