[DFTB-Plus-User] information regarding GW within DFTB+
balint.aradi at bccms.uni-bremen.de
Thu Apr 25 15:31:45 CEST 2013
> I have just found a recent paper, though, that shows InxGa1-xN alloys with
> DFTB+, but there is no GW there. Apparently good band-gaps were realised
> for the InN, GaN compounds and the alloys InxGa1-xN also. Is there any
> chance I could use that parameterisation for my large scale geometry
> optimisations of bulk alloys and also surface structures?
Unfortunately, this parameter set was not provided to me by the authors
so far for public redistribution on dftb.org. I'd suggest to contact
them directly for the parameters. Whether they work for your system or
not, must be tested by comparing it on small but relevant systems
against ab initio calculations.
As of the gap size, where often in DFTB you have a gap close to the
experimental value, due to the effect of the small (minimal) basis. This
is a sort of lucky compensation of the DFT-gap error, but it is not due
to many-body effects incorporated in the DFTB calculation (as you would
have with GW).
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
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