Bulletin of the American Physical Society
2023 APS March Meeting
Volume 68, Number 3
Las Vegas, Nevada (March 5-10)
Virtual (March 20-22); Time Zone: Pacific Time
Session W68: Developments in First-Principles Computations of Defects in Condensed Matter
3:00 PM–6:00 PM,
Thursday, March 9, 2023
Room: Room 420
Sponsoring
Unit:
DCOMP
Chair: John Lyons, United States Naval Research Laboratory
Abstract: W68.00002 : Ab initio calculations of defects at surfaces
3:36 PM–4:12 PM
Presenter:
Christoph Freysoldt
(Max Planck Institute, Dusseldorf)
Authors:
Christoph Freysoldt
(Max Planck Institute, Dusseldorf)
Richard G Hennig
(University of Florida)
Joerg Neugebauer
(Max-Planck-Institut für Eisenforschung, Max-Planck-Straße)
In my talk, I will summarize recent progress in overcoming artifacts that arise in periodic models (repeated-slab approach). I will demonstrate that current correction schemes allow to reduce numerical uncertainties well below systematic errors from the choice of the functional.
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