With the advent of nanotechnology; semiconductor processing is driving developments in computational chemis-try and computational material science. Describing materials from an atomic perspective allows for simulations that describe the formation of and flow of electrons in nanoscale structures. However; to achieve design for mi-croelectronics technologies requires atomic scale simulations that span varying length and time scales. In this presentation; developments toward a strategy for simulating nanowire and carbon nanotubes; their electronic structure; and electron and phonon transport within a single simulation hierarchy is described.