[Pw_forum] hibrid functionals

[Paolo Giannozzi]

On Aug 1, 2012, at 11:35 , Adriano Mosca Conte wrote:

> in the last version of espresso I read that, among functionals,  
> there are
> also hybrid ones, like B3LYP. I did not find further information  
> about it
> on the manual.

there is something in examples/EXX_example/

> How do they work?

safely but slowly

> Is it sufficient to generate a pseudo with a b3lyp functional

there is currently no way to do this. You can use a BLYP PP.
>


P.
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Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222