Multiscale simulation of nanosystems

Abstract

The authors describe simulation approaches that seamlessly combine continuum mechanics with atomistic simulations and quantum mechanics. They also discuss computational and visualization issues associated with these simulations on massively parallel computers. Scientists are combining continuum mechanics and atomistic simulations through integrated multidisciplinary efforts so that a single simulation couples diverse length scales. However, the complexity of these hybrid schemes poses an unprecedented challenge, and developments in scalable parallel algorithms as well as interactive and immersive visualization are crucial for their success. This article describes such multiscale simulation approaches and associated computational issues using recent work as an example.