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Depolarising Polar Surface Simulations

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First Year PhD Report

The use of ab initio molecular dynamics in the study of interfaces hit a stumbling block with dipolar supercells. Exploring this particular rabbit hole of molecular simulation, we shall see how an idea originating in the ferroelectrics community has recently been adapted to overcome this problem. We will take a brief look at the sort of systems and properties 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.

This talk is part of the Theory - Chemistry Research Interest Group series.

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