[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


More information about the Wien mailing list