[Pw_forum] vdW+PBE0

[DELLACA' Valentina (CRF)]

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


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