Molecular Modelling activities of the Centre are performed by the Theory Group at the University of Sydney where atomistic simulations support the bottom-up fabrication processes. Simulations are primarily based on first-principles density functional theory (DFT) implemented by the following codes: the Vienna Ab Initio Simulation Package (VASP), the SIESTA code, and the Gaussian 03/09 software suite. All three of these programs require extensive computational resources, which are principally provided by the Australian National Computational Infrastructure (NCI).

For most of 2009, we used the 1928-CPU Silicon Graphics Altix System at the
NCI’s facility in Canberra for which we have secured a large CPU-time allocation. In September 2009, this system was decommissioned and replaced by a Sun Constellation system containing almost 12000 CPUs.