Clas Persson

We explore materials for a wide range of applications and technologies, including metallurgy, solar energy conversion, quantum technologies, and layered material structures for low-dimensional systems. Our research also encompasses mesoscale ice–water interfaces, agglomeration, sensors, and energy storage systems.

We combine modeling, computation, and analysis to understand fundamental material physics, support experimental efforts, and identify new material structures and emerging phenomena. A detailed understanding of interfacial interactions is essential for advancing material processing techniques. Recently, we have performed ab initio studies of cross-interface interactions and adhesion of mesoscopic particles at high temperatures, complemented by analyses of dispersion forces. Our methodologies are applicable across a wide temperature range and to diverse macro- and mesoscopic liquid–solid systems.

Our theoretical framework is primarily based on the Kohn–Sham approach within the density functional theory. By modeling materials at the atomistic and nanoscale levels, we investigate electronic, optical, and magnetic properties, as well as material stability, dielectric response, and the effects of defects, alloying, and interfaces. By combining density functional theory with Green’s function techniques, we capture effects that go beyond standard approximations. In addition, we employ physical models to study interactions, kinetics, and thermodynamics.

This integrated approach enables us to design and tailor materials with targeted properties and functionalities for industrial and technological applications.