[Pw_forum] vdW+PBE0

[Masoud Nahali]

Dear Valentina

In case you would like to consider the van der Waals interaction in the
system that you study you can try the Grimme's DFT-D2 method which was
implemented in q/e. In this method a semi-empirical dispersion potential is
added to the conventional Kohn-Sham DFT energy. In practice you can add
london=.true. to system name-list to cause it work.

Best Wishes, m

  Valentina wrote on *Thu Dec 12 16:22:15 CET 2013 :*


> 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








----------------------------------------
Masoud Nahali
SUT
masoud.nahali at gmail.com
alum.sharif.edu/~m_nahali
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