On the stability of boundary conditions for molecular dynamics (Q2271940)

Boundary conditions have been proposed previously for molecular dynamics in crystalline solids, and the purpose herein is to state stability conditions. To this end one first considers one-dimensional model with nearest neighbor interaction and then one deals with one-dimensional models with multiple-neighbor interaction. The corresponding stability conditions so obtained are then extended to the general case by considering separately the displacement of the retained atoms and of the bath atoms separately.