[Pw_forum] vdW+PBE0

[Paolo Giannozzi]

van der Waals with semi-empirical corrections a la Grimme
and PBE0, yes; van der Waals with non-local functionals
and PBE0 ... it should be possible: there is a complex 
mechanism for naming XC functionals that should allow to
mix and match all functionals. Not sure that it makes 
sense, though, no warranty that it will actually work.

P.

On Thu, 2013-12-12 at 16:22 +0100, DELLACA' Valentina (CRF) wrote:
> Dear Quantum Espresso users,
> 
> We are modeling a system which needs the hybrid functional approach to
> be correctly simulated. Next, we need to compute the Oxygen chemical
> potential, and it has to be compared with the energy of the system. It
> is a fact that van der Waals interactions are not negligible when
> modeling molecular Oxygen.  In order to have comparable quantities, we
> are wondering if it is possible to use in Quantum Espresso a mixture
> of van der Waals and PBE0 to model the Oxygen molecule.
> 
> Thanks,
> 
> Valentina
> 
>  
> 
>  
> 
> Valentina Dellacà
> Group Materials Labs
> PA&CT – Virtual Analysis & Materials Modelling
> 
>  
> Centro Ricerche Fiat S.C.p.A.
> Sede legale e amministrativa: Strada Torino, 50
> 10043 Orbassano (TO), Italia
> Tel  +39 011 9083138
> Fax +39 011 9083666
> 
> www.crf.it 
> 
>  
> 
> 
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-- 
 Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
 Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
 Phone +39-0432-558216, fax +39-0432-558222