Virtualization-aware application framework for hierarchical multiscale simulations on a grid

A virtualization-aware application framework is developed, based on data-locality principles, to perform hierarchical multiscale simulations of materials on a Grid of distributed computing and visualization platforms. The framework combines: linear-scaling algorithms based on space-time multiresolution techniques; topology-preserving computational-space decomposition with wavelet-based adaptive load balancing; and immersive and interactive visualization of billion-atom datasets. Multiscale simulations are performed on a Grid to seamlessly integrate quantum mechanical calculation based on the density functional theory and atomistic simulation based on the molecular dynamics method.