Charges and Dipoles in Periodic Systems: Here Be Dragons
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Michael Rutter
Wednesday 17 March 2021, 11:30-12:30
Zoom.
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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