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

[Manuel Pérez Jigato]

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?

regards

Manuel






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
in
> 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,

  Bálint


--
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b_aradi/


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