At the Hylleraas Centre, we develop and apply computational methods to understand, interpret, and predict new chemistry, physics, and biology of molecules in complex and extreme environments.
We have a broad, international competence in theoretical chemistry and quantum chemistry, including theory development, method development, and computational chemistry. Our goal is to develop an integrated approach to the investigation of complex molecular systems in electromagnetic fields and in extreme environments, including
- accurate and efficient modelling of complex systems in space and time
- understanding matter–field interactions and extreme environments
We aim to treat systems containing thousands and even millions of atoms, to unravel their response to short laser pulses and strong fields, and to explore processes extending from attoseconds to microseconds.
Six research themes
Our work is organized into six research themes (RTs):
- Electronic Structure (RT1)
- Multiscale Modelling (RT2)
- Spectroscopic Processes (RT3)
- Extreme Environments (RT4)
- Chemical Transformations (RT5)
- Multiphase Systems (RT6)
Each RT has its own deliverables, directed towards the common goal of the Centre. The first two themes, RT1 on electronic structure and RT2 on multiscale modelling, describe matter in isolation, providing the backbone for our work. The next two themes, RT3 and RT4, introduce fields and photons. They are at the heart of the centre, dealing with spectroscopic processes and extreme environments.
The tools developed in these four RTs will enable our application themes to address problems that are today beyond the reach of computation. We focus on chemical transformations in RT5 and on multiphase systems in RT6 — areas that, among many other things, aim to secure clean energy and to combat antimicrobial drug resistance.