Simulation of Nanostructures on Parallel Architectures

在设计和小型化方面的重大进展， 纳米结构可以借助于计算机模拟来制造， 特别是考虑到并行算法的最新发展 和计算机架构。 最广泛使用的纳米结构 是外延生长的半导体器件，然而嵌入 多孔材料中的微团簇也表现出相当大的 技术潜力。 通过计算机模拟， 器件和沸石中嵌入的微团簇将被研究。 包埋材料将包括第四族和二进制I-VII， II-VI和III-V材料。 分子动力学，动力学的 模拟退火，量子分子动力学，变分 蒙特卡罗方法将被用来调查的性质 和纳米结构中的工艺。 此外，新的模拟 技术，如模拟进化，遗传算法， 变分分子动力学将被开发来研究这些 量子限制系统 拟议的模拟工作将利用固有的 通过在SIMD（单指令）上执行它们， MIMD（Multiple Instruction Multiple Data，多指令多数据） 机械.

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.