Elimination of the long-range dipole interaction in calculations with periodic boundary conditions

In this paper we consider the effect of the long-range Coulomb interactions in calculations of aperiodic systems with nonvanishing dipole moment in the unit cell using periodic boundary conditions. Specifically, the method of Makov and Payne [Phys. Rev. B 51, 4014 (1995)] for eliminating the effect of a net dipole moment in the cubic cells is re-examined, and we show that its success for cubic cells is rather accidental. Instead, we suggest another method that works well also in the case of simulation cells of arbitrary shape. Several examples are considered to illustrate the method. [S0163-1829(99)03543-2].