Speaker
Prof.
Marios Zacharias
(CaSToRC CyI)
Description
This session provides a practical introduction to Density-Functional Theory (DFT) for crystalline materials, covering essential concepts such as the Kohn-Sham equations, Brillouin zone sampling, electronic band structures and density of states (DOS), pseudopotentials, and exchange-correlation functionals. The theoretical framework is directly connected to experimentally measurable quantities, including effective masses, dielectric response, and phonons.
