Molecular Modelling activities of the Centre are performed by the Theory Group at the University of Sydney where atomistic simulations support primarily the bottom-up device fabrication program. Simulations are primarily based on first-principles density functional theory implemented by the following codes: Car-Parrinello Molecular Dynamics (CPMD), the Vienna Ab Initio Simulation Package (VASP), the Gaussian 03 and the SIESTA softwares. These programs require extensive computational resources, which are principally provided by the Australian Partnership for Advanced Computing (APAC) National Facility in Canberra. The APAC facility provides a 1928- CPU Silicon Graphics Altix System for which we have secured a large CPU-time allocation.