Physical, chemical and mechanical properties of matter are predetermined by their electronic structure. This course is intended to show the students, how to predict selected 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: How to create a model of selected crystal using translational vectors and crystal basis.
• The ground-state properties: How to calculate ground-state parameters of a selected crystal (the equilibrium lattice parameter and the bulk or other elastic moduli).
• Magnetism: How to find the ground state in magnetic crystals (iron, chromium, etc.).
• Electronic structure of crystals: How to calculate the charge density, density of states and the band structure of selected crystals.
• Molecules: How to build a model of a molecule and calculate its bond length and the dissociation energy.
• Surfaces: How to create a model of selected low-index surfaces in fcc or bcc crystals and calculate its surface energy.
• Lattice dynamics: How to compute the phonon spectrum of a crystal using a supercell approach. How to calculate vibrational frequency of a diatomic molecule.