[Pw_forum] Delta-sol method

[Hrachya Kyureghian]

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
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