Simulation of Nanostructures on Parallel Architectures

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Significant advances in the design and miniaturization of nanostructutes can be made with the aid of computer simulation, especially in light of recent developments in parallel algorithms and computer architectures. The most widely used nanostructures are epitaxially grown semiconducting devices, however embedded microclusters in porous materials also show considerable technological potential. By means of computer simulation, the behavior of nanoscale devices and embedded microclusters in zeolites will be studied. The embedding materials will include group IV and binary I-VII, II-VI and III-V materials. Molecular dynamics, dynamical simulated annealing, quantum molecular dynamics, and variational Monte Carlo methods will be used to investigate the properties and processes in nanostructures. In addition, new simulation techniques such as simulated evolution, genetic algorithms, and variational molecular dynamics will be developed to study these quantum confined systems. The proposed simulation work will exploit the inherent parallelism by performing them on SIMD (single instruction multiple data) or MIMD (multiple instruction multiple data) machines.