Ewald summation for ion-dipole mixture under the dielectric confinement

JX Yuan, MOLECULAR SIMULATION, 46, I-VI (2020).

DOI: 10.1080/08927022.2019.1698740

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 . The accuracy and efficiency of our algorithm are examined through numerical examples.

Return to Publications page