Dear all, I am interested in semiconductors, and so, in band gaps. It seems that pw calculations give large errors for band gaps. Recently I came across this paper: Chan and Ceder, Phys. Rev. Lett., 105, 196403 (2010), in which the authors say their method, Delta-sol, which is a generalization of Delta-scf, gives much more accurate results for band gaps.
Does anyone happen to know if this method is implemented in QE; or, as someone told me, it is even not a mater of coding in QE but just a matter of playing with input parameters; or perhaps you know if it has been implemented with some other software? Thanks. Hrach University of Nebraska-Lincoln -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120919/2b56186f/attachment.htm
