The atomistic-continuum hybrid taxonomy and the hybrid-hybrid approach

摘要

The hybrid taxonomy — a means of characterizing different atomistic-continuum methods on the basis of the type of information exchanged between the atomistic and the continuum solver — is introduced. The formulation of the taxonomy raises a new hybrid possibility, called a ‘hybrid-hybrid’ method. Some examples of hybrid-hybrid simulations for dense fluids are discussed and validated against full molecular dynamics results.