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SUMMARY:Charges and Dipoles in Periodic Systems: Here Be Dragons - Michael
  Rutter
DTSTART:20210317T113000Z
DTEND:20210317T123000Z
UID:TALK156016@talks.cam.ac.uk
CONTACT:Chuck Witt
DESCRIPTION:Many DFT codes assume that systems are periodic in all three\n
 dimensions\, whether because they use plane wave basis states\, or simply\
 nbecause they use the 3D Ewald sum for long-range electrostatic\ninteracti
 ons. Often one wishes to model a system which is not 3D periodic:\na surfa
 ce\, a sheet\, a rod\, a cluster\, a molecule\, a defect. One might hope\n
 that a sufficient separation between the unwanted images of one's system\n
 arising from imposing 3D periodicity will lead to results converging\nrapi
 dly to their aperiodic values. This talk considers some reasons why\nthis 
 is not always so\, and how to address some of the issues which arise.
LOCATION:Zoom
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