Computational Nanotechnology
Using the NAS Facility’s computing resources, researchers at NAS can run classical atomistic simulations and quantum molecular dynamics simulations involving large numbers of atoms. By simulating systems of 1000 atoms or more, it is possible to investigate the behavior of light-weight, high-strength materials for structural applications, nanoelectronics for future information technology hardware, and nanoscale sensors, actuators, and motors. Using these techniques, NAS researchers have demonstrated the feasibility of nanotechnology devices never before conceived, such as transistors made from carbon nanotube-based three-terminal junctions, and high-density memory devices made from silicon, graphite, or diamond surfaces with nano-hole indentations.

Semiconductor Device Modeling
Researchers in the NAS science and technology group are using the facility’s supercomputers to run physically realistic simulations of new electronic and optoelectronics technologies. A density function model, a 2-D non-equilibrium Green’s function model, a quantum optoelectronics model, and other tools are being used to investigate ultra-small electronic devices such as transistors built from carbon nanotubes and Vertical-Cavity Surface-Emitting Lasers (VCSELs). New electronics and optoelectronics based on such research will eventually make computation faster, cheaper, and more reliable than current technologies allow.