Molecules and condensed matter are more than simple collections of individual atoms. A chemical reaction, the superconductivity in metals and the elasticity of rubber are examples of collective phenomena, where atoms, electrons, and macromolecules act in a concerted and sometimes surprising fashion. The cooperative activity of chemists and physicists in modelling this emergent behaviour underpins technologies as various as chemical catalysis, semiconductor lasers, and drug design.
As theoreticians, we construct models of physical and chemical processes that are generally inspired by experimental discoveries, we generalise these models and their solutions to make predictions for new experiments, and we transfer the concepts and theoretical tools which emerge from the solution of these models to other areas of research, in a concerted interdisciplinary effort. In short the role of theory is to understand known phenomena observed in the laboratory or in everyday life, and to predict new chemical and physical processes and phenomena. The role of theory includes both fundamental knowledge creation and practical applications of modelling phenomena for new and existing technology.
Our theoretical research is both about making calculations, to quantitatively understand and predict the behaviour of matter, but also about making models to illuminate the landscape of emergent behaviour in the physical and life sciences.
Starting from first principles on the microscopic level - as embodied in the Schrödinger equation - electronic, mechanical and structural properties of molecules and materials can now be calculated with a remarkable degree of accuracy. We work on developing and refining new computational tools and applying them to a broad spectrum of fundamental and applied problems in physics, chemistry, materials science and biology.
Solids and fluids often show unusual collective behaviour resulting from cooperative quantum or classical phenomena. For such phenomena a more model-based approach is often appropriate, and we are using such methods to attack problems in magnetism, superconductivity, nonlinear optics, mesoscopic systems, complex fluids, polymers, and colloids.
Collective behaviour comes even more to the fore in systems on a larger scale. As examples, we work on self-organising structures in soft condensed matter systems, non-linear dynamics of interacting systems, and models of biophysical processes bridging the gap between molecular and mesoscopic scales.