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SUMMARY:Fully Quantum (Bio)Molecular Simulations: Dream or Reality?  - Pro
 f Alexandre Tkatchenko\, University of Luxembourg
DTSTART:20230206T140000Z
DTEND:20230206T143000Z
UID:TALK196987@talks.cam.ac.uk
CONTACT:Dr Christoph Schran
DESCRIPTION:The convergence between accurate quantum-mechanical (QM) model
 s (and codes) with efficient machine learning (ML) methods seem to promise
  a paradigm shift in molecular simulations. Many challenging applications 
 are now being tackled by increasingly powerful QM/ML methodologies. These 
 include modeling covalent materials\, molecules\, molecular crystals\, sur
 faces\, and even whole proteins in explicit water (https://arxiv.org/abs/2
 205.08306). In this talk\, I attempt to provide a reality check on these r
 ecent advances and on the developments required to enable fully quantum dy
 namics of complex functional (bio)molecular systems. Multiple challenges a
 re highlighted that should keep theorists in business for the foreseeable 
 future.
LOCATION:Zoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHpt
 UXlRSkppQT09
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