Investigation of artifacts due to periodic boundary conditions Original Research Article

Periodic boundary conditions are routinely employed in molecular dynamics simulations to simulate bulk material and remove surface effects. However, the effect of periodic boundary conditions on simulation results is not well understood. In this paper three distinct approaches are explored in an effort to determine whether artifacts exist due to the introduction of artificial periodicity. The techniques of group theoretical statistical mechanics are applied to provide tests for artifacts due to the cubic symmetry introduced. Autocorrelation functions and generalized squared displacements for large and small system sizes are compared for artifacts and finally transport coefficients for very low density systems are compared with accepted theoretical results. None of these methods show signs of numerically significant artifacts.