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?
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
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