Perspectives in Multiscale Materials Modeling

Abstract

In order to truly link mesoscopic or even macroscopic phenomena to a detailed molecular description in light of a missing molecular-based, quantitative theory, requires the bridging of models and simulation techniques across the huge range of length and associated time scales separating the atomic from the macroscopic world. One of the first breakthrough examples of multiscale modeling of materials was the linking of quantum and classical MD method with continuum methods to study crack propagation in silicon by Abraham et al. [40].