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 > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- ----------------------------------------- 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 -----------------------------------------