We use powerful theoretical tools to understand complex phenomena in the world around us.
Molecular Quantum Physics (Dr. David Benoit)
We explore the behaviour of molecules in extreme environments, such as confined cavities of exotic high-pressure ice compounds or future acidified oceans. Over the years we have also developed computational techniques that enable us to determine the quantum vibrational signatures of molecules attached to surfaces (see for example the pvscf software) or calculate the quantum probability density of finding atoms in nanoscopic systems using Quantum Diffusion Monte Carlo.
All of our approaches are geared to harnessing the increasing power of supercomputer, with a particular focus on “new computing” paradigms such as machine learning and quantum computing. We use some of the largest supercomputers in the world to simulate the quantum structure of matter in exquisite details.
Soft Condensed Matter Physics (Dr. Martin Buzza)
Soft condensed matter includes industrially and biologically important systems such as colloids, polymers, surfactants and liquid crystals. These fascinating systems are very challenging to study theoretically because of the hierarchy of length and timescales present in them.
To make progress, we use coarse grained methods, where we match the level of coarse graining to the length and time scale of interest. These methods include particle-based simulations such as Monte Carlo and Brownian Dynamics and finite element methods such as Surface Evolver and computational fluid dynamics.
In addition to local clusters and work stations, we are very fortunate to have access to Viper, a 6000-core supercomputer based in the university. Although this is a central facility, it is primarily used by Physics staff for astrophysics and materials physics research.