[DFTB-Plus-User] Dear dftb+ users, may i ask is there any related references on the orbitalresolvedSCC option ?

[Peter Yen]

Dear Mr. Balint
Thank you for your information on the references. Wish you have a wonderful
day.


                                                                   Best
Regards
                                                                   Peter


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)
>
> http://digital.ub.uni-paderborn.de/hsmig/content/titleinfo/3163
>
> or his publicaton on the iron nanoclusters:
>
> doi:10.1016/j.chemphys.2004.03.034
>
> 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,
>
>   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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>



-- 
Research Assistant,Physics
Department,NCU,Taiwan
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