[Wien] Self Interaction Correction (SIC)

[Peter Blaha]

  I'm not sure I understand what you want.

You talked about Ni nanoparticles (for a Ni HFF you may need a better 
core potential), but also about Cu-4s transfered HFF (for Cu-HFF, I 
don't think you need good core contributions on Ni), and finally about 
PAC (usually on impurities like In or Cd ?). For In/Cd you can also have 
a transfered HFF, but for this you don't need core-potentials. It comes 
solely from the 4s (5s) valence polarization.

The core HFF (1s,2,s3s) is introduced ONSITE by the 3d magnetic moment, 
but In, Cd or Cu does not have a large onsite d-moment.

Am 17.11.2020 um 20:14 schrieb Wanderson Lobato Ferreira:
> Hello Dr. Fabien Tran and Dr. Peter Blaha. Greetings from hyperfine 
> interactions laboratory 
> (https://www.researchgate.net/lab/Artur-Wilson-Carbonari-Lab 
> <https://www.researchgate.net/lab/Artur-Wilson-Carbonari-Lab>) at 
> Brazil. Our group has performed PAC measurements in Nickel 
> nanoparticles. And I'd like to improve our "transferred magnetic 
> hyperfine field" predictions. As first noticed by Blügel and 
> emphasized By Pavel Novak (https://doi.org/10.1103/PhysRevB.67.140403 
> <https://doi.org/10.1103/PhysRevB.67.140403>): "The calculated 
> hyperfine field in special cases when contact hyperfine field (Bc) is 
> dominated by the transferred hyperfine interaction. The Bc originates 
> mainly from the spin polarization of Cu 4s valence states via 
> interactions with the magnetic neighbors! it can be concluded that the 
> underestimation of Bc results mainly from the on-site contribution of 
> the 1s, 2s, and 3s core states to the contact hyperfine field, 
> reflecting serious inadequacy of LSDA for the core states".
>
> Em ter., 17 de nov. de 2020 às 13:49, Wanderson Lobato Ferreira 
> <wlferreira at usp.br <mailto:wlferreira at usp.br>> escreveu:
>
>     Dear users, how to apply the SIC of Lundin and Eriksson (LE-SIC)
>     or of Perdew and Zunger (PZ-SIC) to the core states.
>
>
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-- 
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Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: peter.blaha at tuwien.ac.at
WWW:   http://www.imc.tuwien.ac.at      WIEN2k: http://www.wien2k.at
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