[Wien] Perdew & Zunger :: self-interaction correction for band gap improvement?

[Peter Blaha]

No, SIC is not implemented (and does not work for Bloch states).
In addition: There is for sure NOTHING on the market, which is
even nearly as fast as mBJ and comparable accurate.

Am 14.11.2011 18:24, schrieb Martin Gmitra:
> Dear Wien2k users,
>
> Is there within the package implemented self-interaction correction
> for improvement of band gaps
> in semiconductors, e.g. GaAs, Si, by means of Perdew&  Zunger PRB 23,
> 5048 (1981)?
>
> We are seeking a cheaper alternative to the MBJ to study bigger
> systems. What would you
> recommend?
>
> Best regards,
> Martin Gmitra
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> Wien at zeus.theochem.tuwien.ac.at
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-- 
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Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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