[Pw_forum] Density functional for Van der Walls interactions

Devis Di Tommaso ditommas at googlemail.com
Wed Sep 16 15:22:36 CEST 2009


Dear users,

we are conducting simulations on organic molecular crystals using
Quantum Espresso (cp code).

I am writing to you regarding the last version of Quantum Espresso
(4.1). Is it true that it contains a new functional (DFT-D?) with a
correction
for taking into account the Van der Waals interactions.

If yes, where can I get more information on how to use this functional
in the CP and PWSCF codes.

Thank you very much,

Devis Di Tommaso
Department of Chemistry
University College London



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