Materials Theory and Modeling

Group leader: Dr. Emilia Olsson

The newly formed Materials Theory and Modelling group focuses on atomic scale modelling of solid-state materials and materials discovery. Pushing materials to extreme limits, materials for novel lithography technologies require atomic level understanding in order to predict, comprehend, and control their properties.

Using cutting-edge density functional theory (DFT) and molecular dynamics (MD), the Materials Theory and Modelling group conducts simulations of bulk, surface, thin-films, and interface systems to explore and design novel materials for EUV lithography and beyond. We also expand into larger materials modelling scales, embracing multi scale modelling and machine learning allowing a computational materials design framework to be used in our aim to understand and design interfaces from the atomic scale for next generation technologies. Our atomic scale insights enable novel candidate materials, and breakdown/performance limiting mechanisms in current materials to be identified, leading the development of improved materials for EUV lithography.