[Wien] Perdew & Zunger :: self-interaction correction for band gap improvement?
Martin Gmitra
martin.gmitra at gmail.com
Mon Nov 14 18:24:31 CET 2011
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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