Reactive potentials for molecular dynamics with cluster multi-range interpolation Original Research Article

In the present work we describe the construction of a new potential interpolation scheme. We call this scheme Cluster Multi-Range Interpolation (CMRI). This interpolation combines different interaction models to automatically produce a single smooth parametric potential suitable for describing reactive systems of arbitrary number of atoms. It can also be used as a universal switching function between short-ranged bonded and long-ranged non-bonded potentials without modifying the potentials construction. The scheme is based on variative mixing of atomic cluster connectivity within given atomic system described by coordinates of atoms.