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DTSTAMP:20220812T074334Z
LOCATION:Foyer 2nd Floor
DTSTART;TZID=Europe/Stockholm:20220628T090000
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UID:submissions.pasc-conference.org_PASC22_sess181_pos115@linklings.com
SUMMARY:P21 - DFTK: A Differentiable Julia Toolkit Enabling Joint Multidis
 ciplinary Research on Efficient and Error-Controlled Electronic-Structure 
 Simulations
DESCRIPTION:Poster\n\nP21 - DFTK: A Differentiable Julia Toolkit Enabling 
 Joint Multidisciplinary Research on Efficient and Error-Controlled Electro
 nic-Structure Simulations\n\nHerbst\n\nHigh-throughput electronic structur
 e calculations involving millions of systematic simulations are an indispe
 nsible tool in materials science, physics and chemistry to design and disc
 over novel materials. In this regime the challenges are manyfold, includin
 g the selection of a physical model with an appropriate cost/accuracy bala
 nce, the automatised setup of the simulation and the efficiency and robust
 ness of the numerical implementation. Tackling these challenges inevitably
  concerns multiple research fields and requires interdisciplinary cooperat
 ion. To support the research approaches of multiple domains jointly in a s
 ingle software platform, we started the density-functional toolkit (DFTK, 
 https://dftk.org) [M. F. Herbst, A. Levitt, E. Cancès. JuliaCon Proceeding
 s, 3, 69 (2021)]. DFTK supports both analytical models accessible to numer
 ical analysis and mathematical physics as well as state-of-the-art density
 -functional theory (DFT) simulations on solid-state systems up to 1000 ele
 ctrons. Moreover DFTK is algorithmically differentiable permitting advance
 d techniques in uncertainty quantification and data-enhanced models of sci
 entific machine learning to be explored. With only a few thousand lines of
  high-level Julia code the package features a low entrance barrier across 
 backgrounds. Recent advances with respect to error control, robustness and
  efficiency of DFT simulations achieved with DFTK demonstrate its suitabil
 ity of for interdisciplinary research in this domain.
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