[Pw_forum] Image charge interaction

[Lorenzo Paulatto]

Hello,
it is not too clear to me what you need, but is something like this: http://
journals.aps.org/prb/abstract/10.1103/PhysRevB.89.245406 ?

It is implemented in the upcoming version 6.0 of QE, 
The feature is still disabled in the downloadable beta versione, but it is 
enabled in the last daily snapshots at http://qe-forge.org/snapshots/ (no 
guarantee anything works).

hth

On Monday, 12 September 2016 18:13:25 CEST Ilya Ryabinkin wrote:
> Dear colleagues:
> I am simulating dynamics of a charged particle on a metallic slab. To
> avoid difficulties with Coulomb energy of a charged cell, we use a
> core-hole trick to introduce a compensatory positive charge directly
> into a particle. However, the image-charge interaction is clearly
> absent and we would like to bring it back.
> 
> Did anyone bother him/herslef to implement is in QE? I know VASP has
> this capability, but it is out of scope.
> 
> Thanks in advance,
> I.


-- 
Dr. Lorenzo Paulatto
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