KFC/MOMAT Modeling of Materials and Nanomaterials

1. Crystal structure and lattice, primitive cell, reciprocal space, Brillouin zone.
2. Bonding in crystals, methods of computational material science, electronic structure methods.
3. Periodic boundary conditions, Bloch theorem, pseudopotential, and their software implementations.
4. Structural geometry and its optimization.
5. Electronic and optical properties, insulators, semiconductors and metals, density of states.
6. Vibrations in crystals, Einstein and Debye models of vibrations, thermodynamics, phonons.
7. Properties of nanomaterials and their modeling.

1. Introduction to the sofware (VASP), periodic boundary conditions, model of the periodic cell.
2. Computational accuracy and convergence testing, parameters used in computation, structural optimization.
3. Calculation of electronic band structure, density of states and their interpretation.
4. Calculation of electronic band structure for insulators, semiconductors and metals, and their optical properties.
5. Surface modeling, surface energy, adsorption of molecules on surface.
6. Optical, thermodynamical and magnetic properties of materials.