​Dear Prof Blaha and wien2k users,, According to Vivaldo Leiria Campo Jr and Matteo Cococcioni the experimental band gap can be reproduced by using Extended DFT + *U* + *V* method with on-site and inter-site electronic interactions
See http://iopscience.iop.org/article/10.1088/0953-8984/22/5/055602/meta - To what extend this method compares to TBmBJ?. - If it is computationally less expensive will it to be considered in a new version of Wien2k?. Regards O A Yassin
_______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html