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

[Bálint Aradi]

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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