[Wien] Self Interaction Correction (SIC)

[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) 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): "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> 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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