[DFTB-Plus-User] Dear dftb+ users, may i ask is there any related references on the orbitalresolvedSCC option ?
peter308 at gmail.com
Fri Sep 30 04:20:08 CEST 2016
Dear Mr. Balint
Thank you for your information on the references. Wish you have a wonderful
2016-09-29 14:46 GMT+08:00 Bálint Aradi <aradi at uni-bremen.de>:
> On 09/29/2016 06:16 AM, Peter Yen wrote:
> > Dear all
> > I would like to learn more on how the dftb+ program deals with the
> > orbitalresolvedSCC option. Do you know any published works or references
> > that provide theoretical background or mathematical derivation to it ? I
> > checked in the DFTB+ manual and there seem no references which are
> > related to it. Thanks in advance.
> Mostly, it is the thesis of Christof Köhler (unfortunately in German)
> or his publicaton on the iron nanoclusters:
> Otherwise quite straightforward extension of the normal SCC model, just
> using different Hubbard U for different shells. (Actually, it should be
> called more shell resolved SCC as orbital resolved, since it uses one
> Hubbard U for each *shell*).
> Best regards,
> Dr. Bálint Aradi
> Bremen Center for Computational Materials Science, University of Bremen
> DFTB-Plus-User mailing list
> DFTB-Plus-User at mailman.zfn.uni-bremen.de
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