[Wien] LDA+U for s and p orbitals?

Yurko Natanzon yurko.natanzon at gmail.com
Thu Aug 7 15:29:10 CEST 2008


Dear wien2k users,
I wonder if someone has used LDA+U in Wien2k with U added for s or p
orbitals? If yes, I would be grateful for any references and
suggestions.
Also, is it physically correct to apply LDA+U (SIC) method to s and p
orbitals, or it can be used with d or f only? How to define U and
obtain the reasonable values of U in this case?

I would appreciate any comment related to this matter.

regards,
Yurko

-- 
Yurko (aka Yuriy, Iurii, Jurij etc) Natanzon
PhD Student
Henryk Niewodniczan`ski Institute of Nuclear Physics
Polish Academy of Sciences
ul. Radzikowskiego 152,
31-342 Krako`w, Poland
Email: Yurii.Natanzon at ifj.edu.pl, yurko.natanzon at gmail.com


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