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DTSTART;TZID=Europe/Stockholm:20230626T140000
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UID:submissions.pasc-conference.org_PASC23_sess167_msa113@linklings.com
SUMMARY:The End of Ab Initio MD
DESCRIPTION:Minisymposium\n\nGabor Csanyi (University of Cambridge)\n\nA n
 ew computational task has been defined and solved over the past 15 years f
 or extended material systems: the analytic fitting of the Born-Oppenheimer
  potential energy surface as a function of nuclear coordinates under the a
 ssumption of medium-range interactions, 5 ~ 10 Å. The resulting potentials
  are reactive, many-body, reach accuracies of a few meV/atom, with evaluat
 ion costs that are on the order of 0.1-10 ms/atom/cpucore. Applications to
  diverse material systems are being published every week, and the extensio
 n to molecular force fields is well underway. Important challenges remain:
  treatment of long range interactions in the form of charge self-consisten
 cy, magnetism etc. On the methodological side, with deeper understanding o
 f the geometry problem of describing environments comes what appears to be
  a convergence between various modeling approaches (neural networks, kerne
 ls, polynomials). Protocols of putting together the training data are bein
 g explored, including "active learning". I am particularly interested in t
 he amount physics and chemistry "knowledge" that we can impute into these 
 approximations, and that they can be used to help "extrapolate" correctly 
 into regions of configuration space far from those in the data set.\n\nDom
 ain: Chemistry and Materials\n\nSession Chair: Julija Zavadlav (Technical 
 University of Munich)
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