[Pw_forum] B3LYP calculation

[Nicola Marzari]

Dear Eduardo,


I'm not sure about the first part. For the second part, I believe that
the way to go in order to combine the good things of hybrid functionals
for molecules, with the good things of LDA/GGA for extended systems, is
to use the HSE functional of Gustavo Scuseria. I do not think it is
implemented anywhere apart from one of the development versions
of Gaussian03, but it's probably the best balanced functional
available.


			nicola


Eduardo Ariel Menendez P wrote:

> Hello,
> I would like to know if it is possible to use the B3LYP functional with
> ESPRESSO, and if B3LYP has been tested  for solid state calculation
> (metallic).
> Thanks
> 
> Eduardo A. Menendez Proupin
> Department of Physics
> Faculty of Science
> University of Chile
> Las Palmeras 3425
> Ñuñoa, Santiago
> Chile
> Phone: 56+2+678 74 11
> http://fisica.ciencias.uchile.cl/~emenendez/
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