Scalable molecular-dynamics, visualization, and data-management algorithms for materials simulations
A Nakano and RK Kalia and P Vashishta, COMPUTING IN SCIENCE & ENGINEERING, 1, 39-47 (1999).
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.
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