[Pw_forum] hibrid functionals

Adriano Mosca Conte Adriano.Mosca.Conte at roma2.infn.it
Wed Aug 1 11:35:09 CEST 2012


Hallo everybody,
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.
Did somebody already use them? How do they work? Is it sufficient to
generate a pseudo with a b3lyp functional, and use it in espresso, or are
there other things to set up?
Is the b3lyp implemented also in "atomic" for pseudos generation?
Thank you,
Adriano



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