Total and fractional densities of states from caloric relations

An approach that allows a detailed investigation of a system possessing a large number of inherent structures is proposed: the total density of states (DS) is suggested to be calculated from the total caloric relation, and the fractional DSs for the structures of interest from the corresponding fractional relations. The latter are found by confinement of the system to the respective catchment basins on the potential surface. The approach is illustrated for the 13-atom Lennard-Jones cluster.