During the last few years, novel structures, phenomena, and processes have been observed at the nanoscale. In addition, the very nature of thermal and mechanical responses of materials is governed by the phenomena occurring at the atomic nanoscale. With the development in nanoscale systems, there is an urgent need for theory, modeling, and computational tools to understand and accelerate development and applications. Modeling efforts in nanoscale systems have predominantly used atomistic simulations based on molecular dynamics or other refined techniques, such as density functional and tight binding theories, which help clarify the issues involved at the macroscale. Though atomistic simulations provide insightful details into many problems of interest, the exceedingly high computational requirements of atomistic simulations place a stringent limitation on length and time scales for the problem of interest.
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