At the Virginia NanoComputing Research Group, our focus is on understanding non-equilibrium properties in nano-scale material structures. Our work applies a combined understanding of fundamental physics, material science, and device engineering to explore new materials for existing and novel device concepts. We also are exploring ways to maximize the use of computational resources via numerical algorithms to advance our studies. To take on the challenges of extending today's electronic devices to the next generation of devices, science can no longer work out of context to engineering, but rather work in tandem. Thus the interdisciplinary nature of our approach is necessary to explain the science to push the engineering of future devices.