[Pw_forum] Density functional for Van der Walls interactions

[Devis Di Tommaso]

Dear Lorenzo and Paolo,

thanks a lot for your response.

Devis

On Wed, Sep 16, 2009 at 2:35 PM, Devis Di Tommaso
<ditommas at googlemail.com> wrote:
>
>
> Forwarded conversation
> Subject: Density functional for Van der Walls interactions
> ------------------------
>
> From: Devis Di Tommaso <ditommas at googlemail.com>
> Date: Wed, Sep 16, 2009 at 2:22 PM
> To: pw_forum at pwscf.org
>
>
> 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
>
> ----------
> From: Lorenzo Paulatto <paulatto at sissa.it>
> Date: Wed, Sep 16, 2009 at 2:30 PM
> To: PWSCF Forum <pw_forum at pwscf.org>
>
>
> In data 16 settembre 2009 alle ore 15:22:36, Devis Di Tommaso
> <ditommas at googlemail.com> ha scritto:
> Dear Devis,
> as far as I know for pw.x it is as easy as setting the following variables
> in the &system namelist:
>        london      = .true.
>        london_s6   = 0.75    ! this is the default
>        london_rcut = 200.00  ! this is the default
> the meaning of s6 and rcut should be accordingly to V. Barone et al. J.
> Comp. Chem., 30, 934 (2009).
>
> I don't know if it is implemented in cp.x too.
>
> best regards
>
>
> --
> Lorenzo Paulatto
> SISSA  &  DEMOCRITOS (Trieste)
> phone: +39 040 3787 511
> skype: paulatz
> www:   http://people.sissa.it/~paulatto/
>
>     *** save italian brains ***
>  http://saveitalianbrains.wordpress.com/
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> ----------
> From: Paolo Giannozzi <giannozz at democritos.it>
> Date: Wed, Sep 16, 2009 at 2:33 PM
> To: PWSCF Forum <pw_forum at pwscf.org>
>
>
>> Quantum Espresso (cp code) [...] the last version of Quantum Espresso
>> (4.1) [...] contains a new functional (DFT-D?) with a correction
> 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
> ---
> Paolo Giannozzi, Democritos and University of Udine, Italy
>
>
>