UC Berkeley

A multiscale method is proposed. It combines the so-called bridging scale method and the perfectly matched layer method to form a robust and versatile multiscale algorithm. The method can efficiently eliminate the spurious reflections/diffractions from the artificial atomistic/continuum interface by matching the impedance at the interface of the molecular dynamic region and the perfectly matched layer. Moreover, it is shown in this paper that the method can capture anharmonic interaction among nonuniformly distributed atoms in a local region.