Physical, chemical and mechanical properties of matter are predetermined by their electronic structure. This course is intended to show the students, how to predict mechanical and physical properties of materials using first-principles methods, based on the density functional theory.

The practical tasks solved by students will cover:

• The ground-state properties: Make a model of a selected crystal and calculate the equilibrium lattice parameter and the bulk modulus.
• Effect of magnetism: Find the ground state in selected crystals (iron, chromium, etc.) with and without magnetism.
• Electronic structure of crystals: Calculate the charge density, density of states and the band structure of selected crystals.
• Relaxations: Make a model of H₂ molecule and calculate its bond length and the dissociation energy. Create a model of the (100) surface of fcc crystal of Ni and calculate the surface energy.
• Lattice dynamics: Compute the phonon spectrum of fcc Al using a supercell approach. Calculate vibrational frequency of H₂ molecule.