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SUMMARY:Towards robust error control for high-throughput materials simulat
 ions
DTSTART:20231121T121500
DTEND:20231121T140000
DTSTAMP:20260502T104755Z
UID:9c5a400e0499b2be719cca62d1255b351f8a53ba9672b4b61100f0fe
CATEGORIES:Conferences - Seminars
DESCRIPTION:Michael Herbst\nThe discovery and development of new materials
  nowadays heavily depends on systematic high-throughput simulations. The r
 esulting data is either directly employed to filter a large design space f
 or promising compounds or to train sophisticated surrogates. In this setti
 ng questions related to the robustness and accuracy of simulation protocol
 s as well as the reproducibility of obtained simulation data are more pres
 sing then ever.\n\nIn this talk I will provide an overview of the research
  in the Mathematics for Materials Modelling group to improve efficiency an
 d reliability of density-functional theory (DFT) simulations --- the most 
 common physical model employed in the field. This includes algorithms that
  automatically adapt to the physics of the modelled system or multi-taskin
 g surrogates\, which can be trained from data of heterogeneous quality.\n\
 nOriginating from the interdisciplinary nature of our research we also dev
 elop software\, that fosters cross-disciplinary collaboration. Our workhor
 se is the density-functional toolkit (DFTK\, https://dftk.org)\, a Julia-b
 ased software for DFT simulations. With only 7500 lines DFTK is accessible
  to mathematical research as sketched above. At the same time the code is 
 efficient and well-integrated with high-throughput libraries such as Aiida
 . New methods can therefore be directly employed in the usual setting for 
 tackling research questions in materials science.\n 
LOCATION:GA 3 21 https://plan.epfl.ch/?room==GA%203%2021
STATUS:CONFIRMED
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