[Pw_forum] Van der Waals interaction in PWSCF

[Juan Manuel Lopez]

Hi Yukihiro,

QE have an implementation of VdW interactions done in this publication:

Barone, V., Casarin, M., Forrer, D., Pavone, M., Sambi, M. &
Vittadini, A.,*J. Comput. Chem.
* *2009*,* 30*, 934-939.

In order to do the SCF calculations including VdW interactions you only need
to add this tag on the &SYSTEM part of the input:

london=.true.

That's it.

Juan.

On Thu, Nov 4, 2010 at 9:42 PM, <yukihiro_okuno at fujifilm.co.jp> wrote:

>
> Dear PWSCF users and developers.
>
> I want to calculate the interaction of molecules which interact
>
> by Van der Waals forces.
>
> And , there are some developments of the treatment of Van der Waals
>
> interaction within density functional theory like,
>
> M.Dion et al    Phys. Rev Lett. vol 92 246401 (2004)
> T.Thonhauser et al Phys.Rev.B vol 76 125112 (2007)
>
> and others.
>
> Are there any plan implement such a Van der Waals functional in PWSCF ?
>
> and, in PWSCF there are VdW directory and what this code calculate and
>
> how to use it ?   There are no document in /Docs/INPUT_VdW.
>
> Sincerely,
>
> Yukihiro Okuno.
>
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> Pw_forum at pwscf.org
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>



-- 
Best regards,
--------------------------------------
Juan M. Lopez Encarnacion
Research associate, Institute of Physics, Universidad Autónoma de Santo
Domingo, Dominican Republic
Graduate Student Doctoral Program in Chemical Physics, University of Puerto
Rico, Rio Piedras Campus
P.O.Box 23343
San Juan, PR 00931-3343
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