This course aims to provide students with a comprehensive understanding of Density Functional Theory (DFT), one of the fundamental theoretical frameworks in modern computational materials science and condensed matter physics, and to introduce the essential methods used in electronic structure calculations. The course covers the Hohenberg–Kohn theorems, the Kohn–Sham formalism, exchange-correlation functionals, plane-wave and localised basis sets, pseudopotentials, electronic band structures, density of states, and total energy calculations. The course aims to equip students with the ability to investigate atomic and electronic properties of materials using first-principles methods, interpret computational results in a physical context, and effectively employ DFT-based techniques in contemporary scientific research.

Fundamental principles of Density Functional Theory, approaches to solving the many-electron Schrödinger equation, the Hohenberg–Kohn theorems, and the Kohn–Sham formalism. Exchange-correlation energy concepts, LDA, GGA, and hybrid functionals, basis sets and plane-wave methods, pseudopotentials, and the PAW approach. Self-consistent field (SCF) calculations, Brillouin zone sampling, electronic band structures, density of states, and charge density analyses. Total energy calculations for crystalline systems, structural optimization, phonon calculations, and an introduction to molecular dynamics simulations. Fundamental applications of first-principles methods to surfaces, defects, adsorption phenomena, magnetic systems, and two-dimensional materials. Physical interpretation of computational results and their application to contemporary research problems.