The CMT research group studies the structural and electronic properties of materials (semiconductors and superconductors) on micrometer and nanometer scale using theoretical and computational approaches. The electrical, magnetic and optical properties of such nanostructures are studied using theoretical modelling and computer simulations. To study these materials, CMT relies on several computational techniques, including molecular dynamics and Monte Carlo simulations, finite element and finite difference approaches to solve coupled differential equations, multiband and tight-binding approaches, and first-principles techniques.
The first principles studies are based on standard density functional theory calculations, but also expertise in methods beyond density functional theory, such as the GW approximation and hybrid functionals is present. The cluster expansion technique is used to incorporate the effects of finite temperatures and disorder. Recently a high-throughput platform has been developed to allow for the automatic screening of large classes of materials using the density functional theory approaches. These calculations are also used as input for the development of classical force fields.
Different ab initio codes are used by the CMT group, including ABINIT, VASP, QuantumEspresso, Elk, SIESTA and OpenMX. For these computationally demanding calculations, the CMT group relies on the Tier 1, the local (UA) Tier 2 and the Tier 2 infrastructure in Leuven of the Flemish Supercomputing Center. The CMT group also possesses its own computer cluster.