The Modelling and Theory of Materials Group develops and applies advanced computational methods to understand, predict and design the properties of materials at the atomistic level. By combining fundamental physical theory, large-scale numerical simulations and machine learning, we aim to explain how the behaviour of electrons and atoms gives rise to the electronic, magnetic, vibrational, mechanical and dynamical properties of materials.

Our research is based primarily on first-principles electronic-structure methods, including density functional theory, while also developing nonadiabatic many- ody approaches. We develop and employ machine learning and other data-driven methods to extend atomistic simulations towards spatial and temporal scales that are inaccessible to conventional first-principles calculations. These approaches enable large-scale molecular dynamics, high-throughput computational screening and the exploration of complex materials and phenomena with near first-principles accuracy.

The Group investigates a broad range of materials and physical phenomena. Our main research directions include two-dimensional and van der Waals materials, with emphasis on their electronic, magnetic and vibrational properties; surfaces and heterogeneous catalysis, including adsorption and laser- or light-induced molecular dynamics; and molecular crystals and mechanochemistry, where we study polymorphism, mechanical response, thermally induced transformations
and reaction pathways.

Through methodological development and close interaction with experimental research, the Group seeks to bridge fundamental materials physics and computational materials discovery.