Generalized Switch Functions in the Multilevel Many-Body Expansion Method and Its Application to Water Clusters.

The many-body expansion (MBE) method is the basis of many fragment-based methods and is widely applied to the computation of large molecular systems. To reach linear-scaling computation, a cutoff must be used to discard those subsystems with long interfragment distances. However, this leads to a discontinuous potential energy surface (PES) that would cause… CONTINUE READING