Electronic states of materials
To understand properties of materials and reactions at surfaces, we complement our spectromicroscopy data with ab initio simulations using high-performance computing together with a suite of theoretical methods. Extensive developments in density functional theory (DFT), many-electron wave function theory and graphics processing unit (GPU) technology have made it possible to accurately predict bulk crystal structures and surface morphologies. Our simulation capabilities include:
High-performance computing at Flinders
Electronic structure simulations are carried out using Flinders University’s DeepThought High-Performance Computer, which is equipped with Nvidia Tesla V100 GPUs, AMD EPYC processors, and several materials simulation packages, including:
Clockwise, from top-left: Electronic band structure of gold within the first Brillouin zone; metal-organic catalysts immobilised on a carbon electrode for CO2 reduction; electronic band structure of the pi-electrons of graphene from tight-binding theory; predicted bulk crystal structure of the Co9S8 cobalt pentlandite; electron density plot of a spin-chain showing antiferromagnetic ordering; scanning tunnelling microscopy (STM) simulation of hydrogen adsorbed on graphene.
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