Computational materials science from first principles.
Speaker: Geert Brocks (Computational Materials Science, UTwente)
Time: April 26, 2018, 10:00–11:00
Location: Differ, Alexander-zaal
As undergraduates we are taught that quantum mechanics forms the basis of all physical and chemical properties of materials. From a practical perspective, however, the fundamental quantum mechanical equations of motion can be solved for very small systems only.
For realistic materials one has to resort to approximations, the most popular of which currently is density functional theory (DFT). After an introduction on practical computational techniques used to model the electronic structure of materials, I will present examples of physical and chemical applications from our recent work. The calculation of thermodynamic properties is illustrated on hydrogen storage materials and on Li intercalation in graphite. The calculation of electronic properties is demonstrated on two-dimensional materials, with a special discussion of Schottky barriers and electronic edge states of transition-metal di-chalcogenides (TMDCs).