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:

• Modelling the crystal structure: Determine the translational vectors and crystal basis and create the model of selected crystal.
• The ground-state properties: Take a model of a selected crystal and calculate its ground-state parameters (the equilibrium lattice parameter and the bulk or other elastic moduli).
• Effect of magnetism: Find the ground state in selected magnetic crystals (iron, chromium, etc.) with and without considering the magnetism.
• Electronic structure of crystals: Calculate the charge density, density of states and the band structure of selected crystals.
• Molecules: Make a model of a diatomic molecule and calculate its bond length and the dissociation energy.
• Surfaces: Create a model of selected low-index surface of fcc or bcc crystal and calculate its surface energy.
• Lattice dynamics: Compute the phonon spectrum of fcc Al using a supercell approach. Calculate vibrational frequency of H₂ molecule.