USE OF LONG-RANGE METALLIC PAIR POTENTIALS IN COMPUTER SIMULATIONS

A dynamical computer simulation of properties of a metal usually employs a small box of particles with periodic boundary conditions applied. A metallic pair potential is normally very long-ranged and the effects of image particles outside the box under consideration cannot be ignored. The authors have investigated the possibility of accounting for these effects using the Ewald summation technique and have concluded that it is not a practical method in a metallic system where the real space periodicity is large compared to the average particle separation. However, we are able to use the Ewald technique to show that the metal potential V(r) may be replaced by a damped effective potential which can be usefully employed in a dynamical computer simulation.