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

[Shehab Eldin Shousha]

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)
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