[Pw_forum] Delta-sol method

Hrachya Kyureghian hrachk at gmail.com
Thu Sep 20 04:00:47 CEST 2012

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



University of Nebraska-Lincoln
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20120919/2b56186f/attachment.html>

More information about the users mailing list