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SUMMARY:Improved ReaxFF for Large-Scale Reactive Molecular Dynamics Simula
 tions - David Furman
DTSTART:20201203T131000Z
DTEND:20201203T140000Z
UID:TALK153328@talks.cam.ac.uk
CONTACT:David Gershlick
DESCRIPTION:Molecular dynamics (MD) simulations provide an important link 
 between theories and experiments. While ab initio methods can be prohibiti
 vely costly\, the ReaxFF force field has facilitated in silico studies of 
 chemical reactivity in complex\, condensed-phase systems. However\, the po
 or total energy conservation in ReaxFF MD has limited the applicability of
  the method to relatively short timescales due to the accumulation of erro
 rs. In my talk\, I will present a new ReaxFF formulation\, which results i
 n orders of magnitude gains in total energy conservation and numerical sta
 bility compared to the previous state-of-the-art\, at no additional cost.
LOCATION:ONLINE - Email organiser to request link - Details to be sent by 
 email
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