Large Scale Quantum Mechanical Simulations of Complex Transition Metal-Carbon Nanotube Systems Using Shared Memory Architecture

Large scale quantum mechanical simulations of electronic behavior of complex transition metal- carbon nanotube systems using shared memory parallel architecture is proposed \vhich, if realized, will have important industrial applications. The theoretical methods involve large scale simulations using a quantum generalized tight-binding molecular dynamics scheme that can be used to accurately treat interactions in transition metal and carbon systems at the nanoscale level. The computational demands of such large scale simulations are prohibitive using existing methods. \Ve have developed parallel software tools for enabling these simulations on parallel platforms. The simulations are memory intensive and would require shared memory architecture. The proposal, therefore, requests a shared memory computer hardware with a large memory to carry out the quantum nanoelectronics simulations involving several thousand atoms for the very first time. This will greatly enhance the quality of the ARO funded research titled "Nanoelectronics of Carbon Nanotube ?\lulti-terminal Junctions" (Grant No. \V911NF-05-1-0372) by enabling direct comparison with experiments. Furthermore, results from the simulations can also be used as a guide in experimental investigations. The proposal falls under the following focus areas of the Army research objectives: A robust electronics technology involving wider bandwidth, improved spatial resolution and compactness. These applications include the use of fundamental interactions at the molecular level for characterizing electrical systems. The technical challenge is to develop a robust electronic circuitry which should also be compact and cost effective, requiring new innovations in the area of nanoelectronics. This research area emphasizes efforts to establish a new and comprehensive base of knowledge for the electronic properties of solidstate materials, structures and devices.