Electrons alone or in small groups don't conform to the rules of classical physics. Computational modeling needs to account for wavelike quantum effects, which make it conceivable for electrons to be two places at once or to cross impermeable barriers. By controlling quantum behavior, these dots could lead to chips that are thousands of times faster than today's supercomputers. The development of a range of computational tools, integrated with each other, easily used and widely available to industry, is the goal of the Nanomaterials Team. Realistic modeling of nanoscale properties demands increased resolution, pushing the limits of computational capability.
Microelectronic surfaces contain thousands of atoms.
But with today's computational systems, fully quantum approaches, which provide the most accuracy, can handle only a few hundred atoms. To address this limitation, the team is developing more efficient quantum approaches. It will also develop interfaces between fully quantum simulations and the next level of accuracy, which approximates some of the quantum interactions, making it possible to model larger systems and track atoms moving around on the surface. These results can, in turn, be integrated with classical techniques that deal effectively with larger physical blocks, millions of atoms in dimension.