[DFTB-Plus-User] information regarding GW within DFTB+

Manuel Pérez Jigato perez at lippmann.lu
Wed Apr 24 18:07:26 CEST 2013

Dear Balint

thanks a lot for your reply
My intention is to calculate alloys InxGa1-xN, including bulk structures
and alloy surfaces as well
Clearly large-scale calculations with DFT seem to be out of the question,
especially if you want to do GW band structures

If I could guess, it would be easy to see that in order to do band
structure calculations, you need k-point sampling, which, in your case does
not seem to be implemented

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?



From:	Bálint Aradi <balint.aradi at bccms.uni-bremen.de>
To:	User list for DFTB+ related questions
            <dftb-plus-user at dftb-plus.info>,
Date:	24/04/2013 16:57
Subject:	Re: [DFTB-Plus-User] information regarding GW within DFTB+
Sent by:	dftb-plus-user-bounces at dftb-plus.info

Dear Manuel Perez Jigato,

> I would be very grateful if someone could clarify the following point
> Does DFTB+ contain any implementation of GW? I seem to remember a paper
> which some GW approximation was included in DFTB+, round about 2005....

It was implemented in the old Paderborn DFTB code. We ported that GW
implementation into DFTB+ 2007, but it has never become part of the
official trunk, as some things (like k-points) are still missing. So
depending what you intend to do, this development branch may or may not
fit your purposes.

  Best regards,


Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen

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