Taming the Ewald sum in the computer simulation of charged systems (Q1821484)

The approximation of the Ewald summation for the potential energy of a system of charges with periodic boundary conditions, as used in the computer simulation methods of Monte Carlo and molecular dynamics, is discussed. Isotropic approximations are presented for calculations at low charge density, and systematic approximation using cubic harmonics is advanced as the best means for a more accurate approximation. The case of the potential energy of a periodic system of point dipoles is discussed and compared with the reaction-field method and with Ladd's summation.