Project abstract for group luskin

Parallelization and Optimization of the Multiscale Quasicontinuum Method

The quasicontinuum (QC) method is a multiscale technique based on the idea of representative atoms and finite element interpolation, which greatly reduces the number of required degrees of freedom in an atomistic problem with- out significant loss of accuracy. The objective of this project is to develop an optimal and parallel version of the QC method, which will greatly extend the scale of problems that can be addressed by it. By approaching the number of degrees of freedom treated by parallel molecular dynamics codes, the multiscale nature of QC will allow the treatment of nearly macroscopic material samples. In addition, temporal acceleration will be achieved through incorporation of hy- perdynamics technology enabling the method to reach experimental time scales. These changes would constitute a computational breakthrough in the field.

A bibliography of this group’s publications acknowledging MSI is attached.