Scalable molecular-dynamics, visualization, and data management algorithms for materials simulations

摘要

Highly efficient algorithms for massively parallel computers, interactive virtual environments for analyzing and steering simulations in real time, and data compression and mining schemes for input/output and knowledge discovery have led to rapid progress in large scale molecular dynamics simulations involving millions of atoms. Consequently, dynamic fracture of materials with realistic microstructures can now be modeled atom-by-atom.