[Pw_forum] Density functional for Van der Walls interactions

[Paolo Giannozzi]

Devis Di Tommaso wrote:

> we are conducting simulations on organic molecular crystals using
> Quantum Espresso (cp code) [...] the last version of Quantum Espresso
> (4.1) [...] contains a new functional (DFT-D?) with a correction
> for taking into account the Van der Waals interactions

it does (yes, DFT-D) but it is not yet implemented in CP. It shouldn't
be that difficult, though. Example in tests/vdw.*, documentation for
input variables in Doc/INPUT_PW.*, code in Modules/mm_dispersion.f90

Paolo
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Paolo Giannozzi, Democritos and University of Udine, Italy