[Pw_forum] Van der Waals interaction in PWSCF

[Stefano de Gironcoli]

In the QE tree there is a developing branch where the Dion et al. 
functional (including the self-consistent treatment for the potential by 
Thonhauser et al.)  has been implemented (thanks to Tymo Thonhauser and 
coworkers).
Some work on the stress tensor calculation had to be completed. It took 
longer than foreseen but is currently in very good shape.
It is our aim to release these developments quite soon.

VdW subdirectory contains some code that has been used to calculate the 
imaginary frequency polarizability of molecules  (both fully from first 
principles and with an approximate scheme) and hence the C6 
coefficients  [see V-H Nguyen and SdG, PRB79 115105 (2009)]. It is , I 
think, still working but is not being used actively so be careful and 
report on strange behavior if you plan to use it.

We are also working (but this is still far from a fully working release) 
on the implementation of  RPA energy (and potential) in QE [see V-H 
Nguyen and SdG, PRB79 205114 (2009)  and related work by Gilia Galli, 
Francois Gygi and coworkers].

all the best,

  Stefano de Gironcoli - SISSA and DEMOCRITOS

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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