[Pw_forum] Van der Waals interaction in PWSCF

[Michael Sullivan]

Okuno-san:

Barone et al. has implemented Grimme's DFT-D by adding london=.true. into the &SYSTEM tag. In my opinion, this has some limitations that Grimme has recently addressed but hasn't been implemented in Espresso yet. He calls it DFT-D3.

If you want to use Dion's method, have a look at JuNoLo that reads the charge density generated from Espresso:
Lazic, P. et al. JuNoLo - Jülich nonlocal code for parallel post-processing evaluation of vdW-DF correlation energy. Computer Physics Communications 181, 371-379 (2010). DOI: 10.1016/j.cpc.2009.09.016

Hope that helps,

Mike
michael at ihpc.a-star.edu.sg
http://www.sullivan.sg/


-----Original Message-----
From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On Behalf Of yukihiro_okuno at fujifilm.co.jp
Sent: Friday, November 05, 2010 9:42 AM
To: pw_forum at pwscf.org
Subject: [Pw_forum] Van der Waals interaction in PWSCF


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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