Smart Nanostructures from Computer Simulations.

Grossman, J. C. ; Williamson, A. J.

Technical Information Center Oak Ridge Tennessee

关键词: Silicon;    Computerized simulation;    Accuracy;    Algorithms;    Lawrence Livermore National Laboratory;   

RP-ID  :  DE200415009786

学科分类：工程和技术（综合）

美国|英语

来源: National Technical Reports Library

【 摘 要 】

This project had two main objectives. The first major goal was to develop new, powerful computational simulation capabilities. It was important that these tools have the combination of the accuracy needed to describe the quantum mechanical nature of nanoscale systems and the efficiency required to be applied to realistic, experimentally derived materials. The second major goal was to apply these computational methods to calculate and predict the properties of quantum dots--initially composed of silicon, but then of other elements--which could be used to build novel nanotechnology devices. The driving factor of our purpose has been that, through the development and successful application of these tools, we would generate a new capability at LLNL that could be used to make nanostructured materials 'smarter', e.g., by selectively predicting how to engineering specific, desired properties.