Electronic structure simulation & materials modelling

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:

Spin-polarised electronic band structures
Atomic orbital-projected electronic density of states (DOS)
ARPES photoemission intensity momentum maps
Scanning tunnelling microscope (STM) profiles
Fermi surfaces
Band-resolved electronic orbitals
Surface work functions
Vibrational frequencies of molecules and solids
Magnetic ordering in materials
Free energies of reactions at surfaces

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:

VASP 6
Gaussian16 (coming soon!)
LAMMPS
GPAW (coming soon!)

Contact

Dr Tanglaw Roman

Make a booking

^{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.}