Kalender

1. Introduction into the course.
First-principles methods in materials science.
An intelligent way to design new materials.

2. Basic concepts of quantum mechanics (QM):
Schrödinger equation, wave function, observables (density), energy spectrum. QM for free particle and Hydrogen atom.

3. Identical particles in QM.
Spin, Pauli exclusion principles, Fermions, Bosons.
Exchange and correlation effects.

4. Electronic structure of solids.
Electronic states in systems with translational symmetry.
Band structure of metals, semiconductors and insulators.

6. Electronic structure methods: basic concepts
and principles. What is on the "market".

7. Electronic structure picture of bonding in metals.
Tight-binding picture of bonding in transition metals.
Free-electron-like picture of bonding in "simple" metals.

5. Density functional theory of electrons and its
practical allpications.

8. Electronic structure and properties of random alloys.

11. Temperature in first-principles theory - II. DFT-based models of magnetism at finite temperature.

9. Magnetism in solids and its description in DFT.

10. Temperature in first-principles theory - I. Electronic
and vibrational thermal excitations within DFT.