The focus of the group is on a fundamental understanding of the electronic, vibrational, optical, magnetic, and superconducting properties of 2D and bulk materials, as well as on the multiscale description of nano- and atomically-engineered functional materials and devices. On the one hand the group aims to predict the emergent properties, devise the means to control the functionalities, and in silico tailor new materials with desired properties. On the other hand the group collaborates with over a dozen world-leading experimental groups (Manchester, Rutgers, KULeuven, Argonne, Sorbonne, to name a few) to provide theoretical support for understanding their experimental data.

Over the years, CMT became an internationally recognized brand owing to its uniquely broad expertise in several complementary theoretical and computational methods and techniques, such as Density Functional Theory (DFT), molecular dynamics (MD), homemade advanced solvers for tight binding (TB) and coupled higher-order differential equations on a grid, etc. This multiscale approach, next to the years of experience in understanding phenomena at hand, has been an attraction point for a continuous influx of new staff and collaborations to date.