[Pw_forum] vdW-df functional

[Nichols A. Romero]

There is nonlocal vdW DFT in GPAW
https://wiki.fysik.dtu.dk/gpaw/

It is also available in a fully self-consistent. Don't know how well it is
tested.

On Sat, Jan 10, 2009 at 3:12 PM, Paolo Giannozzi <giannozz at democritos.it>wrote:

>
> On Jan 10, 2009, at 22:00 , Jonas Baltrusaitis wrote:
>
> > yes, that's what I mean.
>
> empirical vdW corrections used to be implemented in some version
> of FPMD once upon a time, but they have slowly faded away into
> oblivion, I think. The code is apparently still there (see
> espresso/CPV/vanderwaals.f90), and it shouldn't be difficult to put
> it back to work, though. More recently, somebody claimed that he
> was interested in implementing it, but I never heard any news since
> one year or so.
>
> True (nonlocal) vdW is a hot topic; there is some very preliminary
> implementation, I just heard at a conference an algorithmic improvement
> that may open the way to serious calculations, there is a lot of
> interest
> in its implementation, but it is not going to materialize very soon
>
> >  what's the best source for quantum espresso keywords?
>
> for functionals? espresso/Modules/functionals.f90
>
> > do you by any chance know if pwgui can import coordinates from .cif?
>
> from where? :-)
>
> Paolo
> ---
> Paolo Giannozzi, Democritos and University of Udine, Italy
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



-- 
Nichols A. Romero, Ph.D.
Argonne Leadership Computing Facility
Argonne, IL 60490
(630) 252-3441 (O)
(630) 470-0462 (C)
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20090110/add11980/attachment.html>