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SUMMARY:Depolarising Polar Surface Simulations - Thomas Sayer\, University
  of Cambridge
DTSTART:20180307T143500Z
DTEND:20180307T145500Z
UID:TALK96271@talks.cam.ac.uk
CONTACT:Lisa Masters
DESCRIPTION:The use of ab initio molecular dynamics in the study of interf
 aces hit a stumbling block with dipolar supercells. Exploring this particu
 lar rabbit hole of molecular simulation\, we shall see how an idea origina
 ting in the ferroelectrics community has recently been adapted to overcome
  this problem.  We will take a brief look at the sort of systems and prope
 rties that are accessible within this thermodynamically-rooted formalism\,
  before turning our attention to some of the challenges that remain to be 
 overcome in order to extend the scope of the methodology.
LOCATION:Department of Chemistry\, Cambridge\, Unilever lecture theatre
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