[Q-e-developers] dispersion-corrected DFT functional

[Mark A. Watson]

Hello,

Is it possible to use PWSCF to run the van der Waals functional of
Dion et al (Phys. Rev. Lett. 92, 246401 (2004)), or similar?
i.e. we would like to run a periodic calculation with a DFT functional
that includes a dispersion correction.

If so, could you tell us the input keywords etc.?

Many thanks for your help!
Best regards,
Mark

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Dr. Mark A. Watson
Aspuru-Guzik Group
Department of Chemistry and Chemical Biology
Harvard University