Final Report on Project 01-ERD-017 ''Smart Nanostructures From Computer Simulations''

Grossman, J C ; Williamson, A J

Lawrence Livermore National Laboratory

关键词: Lawrence Livermore National Laboratory;    75 Condensed Matter Physics, Superconductivity And Superfluidity;    Computers;    Simulation;    Efficiency;   

DOI  :  10.2172/15009786
RP-ID  :  UCRL-TR-202391
RP-ID  :  W-7405-ENG-48
RP-ID  :  15009786

美国|英语

来源: UNT Digital 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. To carry out the necessary work to successfully complete this project and deliver on our goals, we established a two-pronged effort from the beginning: (1) to work on developing new, more efficient algorithms and quantum simulation tools, and (2) to solve problems and make predictions regarding properties of quantum dots which were being studied experimentally here at Livermore.