Multiband transmission calculations for nanowires using an optimized renormalization method
Multiband transmission calculations for nanowires using an optimized renormalization method
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使用优化的重整化方法进行纳米线的多频带传输计算
DOI：
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发表时间：
2008
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通讯作者：
Gerhard Klimeck
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作者：
T. Boykin;M. Luisier;Gerhard Klimeck
发现一种有趣的纳米结构行为或设计有用的纳米设备需要最先进的物理模型。现实的、多波段的纳米线计算特别倾向于计算密集和缓慢。在这里，我们对Grosso等人的重整化方法进行了优化。[物理。Rev.B40,12328(1989年)]专门针对具有[100]或[111]取向轴的纳米线。对于无自旋轨道模型，我们的优化结果远远优于其他可用的方法，而对于单处理器上的自旋轨道模型，我们的结果至少与最佳替代方法一样好。更重要的是，我们的优化方法的并行可伸缩性优于其他可用的方法，这使得优化的重整化对于多处理器计算机非常有吸引力。通过对硅纳米线的计算，验证了该方法的有效性。
The discovery of an interesting nanostructure behavior or the design of useful nanodevices requires state-of-the-art physical models. Realistic, multiband nanowire calculations especially tend to be computationally intensive and slow. Here, we develop optimizations to the renormalization method of Grosso et al. [Phys. Rev. B 40, 12328 (1989)] specifically for nanowires with [100]- or [111]-oriented axes. For no-spin-orbit models, our optimizations give far superior performance to other available methods, while for spin-orbit models on a single processor, our results are at least as good as the best alternative. More importantly, the parallel scalability of our optimizations is superior to that of other available methods, making optimized renormalization very attractive for multiple-processor computers. We demonstrate the method with calculations for Si nanowires.