Ewald summation for ion-dipole mixture under dielectric confinement

Abstract

A modified 3D-Ewald summation is presented for accurately simulating the ion-dipole mixture under dielectric confinement. The method is based on the combination of image charges and image dipoles with the conventional Ewald summation and has a scaling O(^3/2). The accuracy and efficiency of our algorithm are examined through numerical examples.

The math derivation seems to be correct but further numerical tests don't support this. I am checking whether there is a bug in the code

References in corpus (3)

• Electrolytes between dielectric charged surfaces: Simulations and theory
• Dielectric modulation of ion transport near interfaces
• Polyelectrolyte solution under spatial and dielectric confinement