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[Re:02] Can KKR methoud give a better band gap for semiconductor compared with LDA?

Posted on : May 06, 2014 (Tue) 23:43:48

by ming-qiu Tan

I don't agree with that the ASA improves the band-gap calculations. Indeed ASA is the origin of inaccuracy in most ASA based DFT codes such as LMTO-ASA.