Computational Materials Science and Theory

Computational Materials Science and Theory

BlueFern Supercomputer Centre at The University of Canterbury

BlueFern is a collegial, high performance e-research computing services facility based at the University of Canterbury. It has been in existence since mid 2006 beginning as a IBM p575 based computer system and augmented by the addition of the first IBM Blue Gene in the southern hemisphere in mid 2007. BlueFern provides resources for both serial and parallel processing. Parallell processing is particularly efficient for simulating large. Access to BlueFern resources is readily available through the BlueFern Access website.

Computing at IRL

Industrial Research Limited has a cluster, codename Takapu, which allows researchers to carry out simulations that don’t demand the computational power of BlueFern.
Please contact Shaun Hendy for more information.


The software used for computational materials science and nanotechnology may vary, but the more common software used by researches at the MacDiarmid Institute are LAMMPS and VASP. LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) is a molecular dynamics (MD) package that can be used to study systems ranging from nanomaterials to fluids. LAMMPS  is freely available and works very well with BlueFern by taking advantage of parallel processing. It is also easy to install on personal workstations and laptops, allowing researchers to conduct computationally less expensive simulations on their own computers. VASP is a package for performing ab-initio quantum-mechanical MD. It is typically used to perform more accurate simulations on small systems (ab-initio calculations are very computationally expensive). VASP is not free, but it is installed on BlueFern and Takapu and is available for researchers.

Software is also required to visualize data from packages like LAMMPS and VASP. VMD is a free package commonly used. VMD is a molecular visualization program for displaying, animating, and analyzing large biomolecular systems using 3-D graphics and built-in scripting.

Theoretical Lab
Theoretical condensed matter physics, theory and modelling of nanoscale systems, quantum transport in low-dimensional systems (Nanoelectronics), spin-dependent phenomena (Spintronics), time-dependent transport in nanodevices, hybrid normal-superconducting structures.
Please contact Michele Governale for more information.

Theoretical condensed-matter and statistical physics. Quantum transport and electron correlations in nanoscale/low-dimensional systems. Spintronics and nanoelectronics.
Please contact Ulrich Zuelicke for more information.

Electronic conduction properties, modelling the resistivity, thermoelectric power, current-voltage characteristics and other properties, of novel materials including: Graphene and Carbon nanotube networks.
Please contact Alan Kaiser for more information.

Most aspects of theoretical chemistry and chemical physics. Materials modelling, in particular atomistic modelling of functional surfaces. Understanding the complex changes in electronic structure that occur when you go from a simple pair of atoms, to larger clusters, and then finally all the way to the bulk.
Please contact Nicola Gaston for more information.

Propagation, polarization and reflection of focused laser beams. Invariant properties of light beams. Optical tweezers, scattering. Energy, momentum and angular momentum of electromagnetic and acoustic pulses. Quantum many-body theory; statistical mechanics of interfaces and dielectric functions.
Please contact John Lekner for more information

Leave a Reply

Your email address will not be published. Required fields are marked *