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DTSTAMP:20230831T095746Z
LOCATION:Schwarzhorn
DTSTART;TZID=Europe/Stockholm:20230627T110000
DTEND;TZID=Europe/Stockholm:20230627T113000
UID:submissions.pasc-conference.org_PASC23_sess114_msa123@linklings.com
SUMMARY:Fostering Interdisciplinary Research in Materials Modelling by Com
 posable Julia Software
DESCRIPTION:Minisymposium\n\nMichael Herbst (EPFL)\n\nAiming for simple co
 de composability and a language that appeals to researchers all across com
 putational science have always been the key goals of the Julia programming
  language. I will illustrate the advantages this brings with respect to in
 terdisciplinary research and sketch the current state of the Julia ecosyst
 em in materials modelling. In particular I will focus on the density-funct
 ional toolkit (DFTK), a density-functional theory we started about 4 years
  ago. With 7000 lines of code the package is highly accessible. At the sam
 e time Julia's composable programming paradigm allows (a) a seamless integ
 ration with standard HPC libraries (MPI, CUDA) and (b) to take advantage o
 f unique features such as algorithmic differentiation. This has already en
 abled cross-disciplinary advances on error estimation or the developments 
 of more robust algorithms. Notably, a number of these works involved under
 graduates or PhD students from mathematics and computer science directly t
 esting their work on relevant application simulations. Moreover the simpli
 city by which Julia enables code composability has stimulated joint initia
 tives to design common interfaces for sharing data within the young ecosys
 tem. At the same time these efforts allow integrating with existing librar
 ies outside Julia to avoid reinventing the wheel.\n\nDomain: Chemistry and
  Materials\n\nSession Chair: Michael Herbst (EPFL)
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