[Pw_forum] vdW functional not implemented for spin polarized runs

[Duy Le]

--------------------------------------------------
Duy Le
PhD Student
Department of Physics
University of Central Florida.

"Men don't need hand to do things"



On Wed, Apr 27, 2011 at 3:29 AM, Stefano de Gironcoli <degironc at sissa.it> wrote:
> the vdW energy depends on the local polarizability of the electron gas ..
> does it depend on the spin density ? I would say so.

I would depend as we expected, however, from the formalism of vdW-DF,
spin is not taken into account. So, I think in the limit of vdW-DF,
the spin-dependence is ignored.

> Is it taken into account in the current definition of vdw-DF ? I would say
> no...
> how is it implemented in GPAW ? just blindly or with some argument ?

I am not sure. Did not have a chance to look at it and there is no
found document about this.

> stefano
>
> On 04/27/2011 06:35 AM, WANG Wei wrote:
>
> Thank you for your advice, Deu. Yes, the non-local energy is independent the
> spin density.
>
>
> On 27 April 2011 12:34, Duy Le <ttduyle at gmail.com> wrote:
>
> --------------------------------------------------
> Duy Le
> PhD Student
> Department of Physics
> University of Central Florida.
>
> "Men don't need hand to do things"
>
>
>
> On Tue, Apr 26, 2011 at 1:00 PM, Stefano de Gironcoli <degironc at sissa.it>
> wrote:
>
> Dear  WANG Wei
>   the vdw-DF functional form is not defined for spin polarized system...
>
> Or it does mean that non-local energy is not spin-dependent but
> charge-density-dependent only.
>
>   if you define, implement and test it, you could even get a nice
> publication out of it. thank you.
>
> The spin-polarized vdW-DF has been implemented in GPAW.
>
> stefano
>
>
>
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