[DFTB-Plus-User] Deat dftb+ users, a question about the angular resolved scheme.
peter308 at gmail.com
Mon Dec 5 09:48:26 CET 2016
Dear Mr. Bálint:
Thank you for your instant reply. Thank you very much and wish you have a
Best Regards, Peter
2016-12-05 15:30 GMT+08:00 Bálint Aradi <aradi at uni-bremen.de>:
> Dear Peter,
> > Dear dftb+ users I would like to consult you on a question about the
> > angular resolved scheme. In this paper (Phys. Status. solidi B, No.2
> > ,259-269 (2012)), the author mentioned in page 264 that the chemical
> > hardness between two different shells is calculated by a arithmetic
> > mean (U_ll+U_l'l' )/2. I would like to confirm that is this scheme of
> > obtaining the chemical hardness of different shells also be adopted
> > in version 1.2.2 ? Say for gold clusters, the hardness for d, p, and
> > s are 0.36, 0.255 and 0.255, respectively. So if i turned on the
> > angular resolved option, the chemical hardness for s-d shall be
> > (0.36+0.255)/2 =0.3075. Am i right about this point ? Can you please
> > confirm this part for me. Many thanks !!
> Yes, that's true, this is exactly, how it is done.
> 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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