Can KKR methoud give a better band gap for semiconductor compared with LDA?

Posted on : August 10, 2012 (Fri) 22:18:55

by tfl

Dear all,

I want to calculate the band structure of some semiconductor. Using traditional LDA method, it is found that the band gap are obviously underestimated. Would you please to tell me that KKR method can provide more accurate band gap values for semiconductor?