[Wien] The extended LDA+U+V functional

Osama Yassin oyassin63 at gmail.com
Thu Mar 24 14:51:40 CET 2016


​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
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