angličtina

1. Origin and properties of chemical bonds, modelling of crystal lattices.
2. Electrons in solids: free electron Fermi gas, periodic potential, band structure, electron density.
3. One-electron approximations, DFT – density functional theory, exchange-correlation functional.
4. Atomic sphere approximation, pseudopotentials for valence electrons, basis sets.
5. Dynamics of the crystal lattices, direct method (“frozen phonons”), linear response method.
6. Magnetism: Stoner model for itinerant magnetism, collinear ferromagnetism and antiferromagnetism.
7. Numerical implementations of DFT: program codes LMTO-ASA, VASP, Abinit, Wien2k, etc.
8. Practical applications of ab initio approaches – technical limitations, convergence criteria and tests, choice of computational parameters.
9. Characteristics of the crystal ground state, optimization of crystal structure, Hellman-Feynman theorem.
10. Stability of crystal lattice, Born formulation of stability conditions, definition of elastic constants and modified criteria for a general stress state, soft phonons.

R.M. Martin: Electronic structure, Cambridge University Press, 2004, ISBN: 978-0521782852
S. Elliot: The Physiscs and Chemistry of Solids, Wiley, Chichester, 2000, ISBN: 978-0-471-98195-4