[Pw_forum] Image-charge interaction in dynamics

[Ilya Ryabinkin]

I'm sorry for bothering you, but does anyone have if not an answer,
but an opinion or suggestion on this matter?

Thanks,
I.

On Tue, Dec 1, 2015 at 10:48 AM, Ilya Ryabinkin <igryabinkin at gmail.com> wrote:
> Dear colleagues:
> I am trying to set up a charged molecule (anion) dynamics on a
> metallic surface. To avoid dealing with a charged system, I'm using
> specifically generated PP, which is produced from a core-hole state of
> a target atom. In particular, to represent a Cl- anion, I generate PP
> from the configuration
>     [He]2s 2p5 3s2 3s6,
> which has the valence configuration of Ar as it should be for a Cl- anion.
>
> However, having moved one charge into PP I lose an important part of
> electrostatic interaction: the interaction of an anion with its
> electrostatic image inside a metal slab. I would like to bring this
> piece back---at least at the level of dynamics---by adding forces that
> come from a potential -1/z, where z = 2 is a normal distance of Cl- to
> the surface.
>
> I know this sort of correction is implemented in VASP (as I've deduced
> form a publication), but I didn't find this in documentation.
>
> Would it be possible to do the same in QE? I could also implement this
> it if someone could help me where to start with.
>
> A similar, but more sophisticated strategy is discussed here:
> http://dx.doi.org/10.1088/0953-8984/25/35/355006
> Potentially, I can implement this as well, but I'd like to be sure
> that it would be interesting not only for me.
>
>
> Thanks in advance,
> I.
>
>
> --
> *******************************************************
>                     Ilya Ryabinkin
>                  Postdoctoral Scholar
>           Physical and Environmental Sciences
>            University of Toronto Scarborough
>   http://www.utsc.utoronto.ca/~aizmaylov/Members.html
> *******************************************************



-- 
*******************************************************
                    Ilya Ryabinkin
                 Postdoctoral Scholar
          Physical and Environmental Sciences
           University of Toronto Scarborough
  http://www.utsc.utoronto.ca/~aizmaylov/Members.html
*******************************************************