Welcome to our group page!

The group is part of the School of Mathematics and Physics at the University of Queensland (UQ). We focus on first-principles calculations to predict and understand physical properties of materials without relying on empirical models. We use advanced theoretical and computational methods to investigate materials with applications in next-generation optoelectronics and quantum technologies.

Our expertise is centered on density-functional theory (DFT)-based methods and many-body perturbation theory (MBPT), as well as ab initio molecular dynamics and the use of machine-learned interatomic potentials.

Research interests include:

• First-principles simulations of quantum materials properties at finite temperatures, including:
  - influence of lattice vibrations (phonons) and polarons, defects, anharmonicity, and disorder;
  - structural phase transitions, charge and thermal transport.

• Materials for quantum technologies, such as atomic defects in layered 2D materials.

• Materials for next-generation optoelectronics and clean energy, such as halide perovskites and spin-crossover materials.