Confinement of the molecular dynamics trajectory to a specified catchment area on the potential surface: Application to clusters

Abstract.

Potentialities of the approach recently proposed in [1, 2] are considered in an application to clusters. The approach makes possible a detailed investigation of particular inherent structures of a many-body system, including the transition between them. In contrast to the conventional approach, in which the system is allowed to explore the entire potential energy surface (PES), in this approach it is confined to a catchment area on the PES, which corresponds to the structures of interest. Illustrations are given for the Lennard–Jones (LJ) and carbon clusters.