[QE-users] Image charge correction for non cubic lattice

[Shehab Eldin Shousha]

Dear All,

Any thoughts about that?

Shehab Shousha

Research Assistant,
Department of Mechanical Engineering
The American University in Cairo (AUC)

On Fri, Jul 12, 2019 at 4:41 PM Shehab Eldin Shousha <
shehabshousha at aucegypt.edu> wrote:

> Dear QE Community,
>
> I am trying to find a way to make electrostatic image interaction
> correction for a non-cubic structure.
>
> Since Makov-Payne correction is only valid for cubic lattices in QE, Have
> anyone tried another approach?
>
> In the following paper :
>
>
>
> "T. R. Durrant, S. T. Murphy, M. B. Watkins and A. L. Shluger, Relation
> between image charge and potential alignment corrections for charged
> defects in periodic boundary conditions, *The Journal of Chemical Physics*,
> 2018, *149*, 024103."
>
> A correction method was developed based on the direct solution of the
> Poisson equation for charge models constructed directly from DFT
> calculations. To apply that method. a Poisson solver is needed. Does anyone
> know a user-friendly one that also implements periodic boundary condition?
>
> All the best,
>
> Shehab Shousha
>
> Research Assistant,
> Department of Mechanical Engineering
> The American University in Cairo (AUC)
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20190718/7ccfd3ed/attachment.html>