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Charges and Dipoles in Periodic Systems: Here Be Dragons

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  • UserMichael Rutter
  • ClockWednesday 17 March 2021, 11:30-12:30
  • HouseZoom.

If you have a question about this talk, please contact Chuck Witt .

Many DFT codes assume that systems are periodic in all three dimensions, whether because they use plane wave basis states, or simply because they use the 3D Ewald sum for long-range electrostatic interactions. Often one wishes to model a system which is not 3D periodic: a surface, a sheet, a rod, a cluster, a molecule, a defect. One might hope that a sufficient separation between the unwanted images of one’s system arising from imposing 3D periodicity will lead to results converging rapidly to their aperiodic values. This talk considers some reasons why this is not always so, and how to address some of the issues which arise.

This talk is part of the Electronic Structure Discussion Group series.

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