Ewald summation for ferroelectric perovskites with charges and dipoles

Abstract

Ewald summation is an important technique used to deal with long-range Coulomb interaction. While it is widely used in simulations of molecules and solid state materials, many important results are dispersed in literature and their implementations are often buried deep in large software packages. Since reliable and systematic calculation of Coulomb interaction is critical for the investigation of perovskites, here we start from the fundamentals of Ewald summation and derive clear expressions for long-range charge-charge, dipole-dipole, and charge-dipole interactions, which can be readily used for numerical computations. We also provide the interaction matrix for efficient Monte Carlo simulations involving charges and dipoles, implementing them in a Python software package. A new type of interaction matrix, which accounts for the electrostatic energy change when ions are displaced, is also derived and implemented. These results are the foundations for the investigation of ferroelectric perovskites.