Syllabus
I. Overview - what can be calculated from first principles, advantages / disadvantages
II. Common formalism:
- Many body problem - DFT, correlations, various functionals
- Perturbation theory, Green's functions
- Tight-binding method (TB), open systems
- Substitutional disorder - various approximations
III. Ab initio methods, selections of the basis and potentials
- Linearization vs. Korringa-Kohn-Rostoker approach (KKR)
- Linear muffin-tin orbitals (LMTO),
- Linearized augmented plane waves (LAPW),
- Augmented spherical waves (ASW),
- Linear combination of atomic orbitals (LCAO)
- Full potential vs. spherically symmetric potential
- Pseudopotentials
IV. Applications - properties, its dependences:
- Density of states, band structure
- Total energy, equilibrium volume and lattice parameters
- Local magnetic moments, exchange interactions, spin structures, Curie temperature
- Transport: ballistic/diffusive, conductivity, spintronics, optical properties
V. Programs to be trained:
- WIEN2k ((L)APW + local orbitals)
- TB-LMTO based program
Annotation
First-principles (ab initio) electronic structure calculations
- theoretical background (many-body problems, perturbation theory, Green functions, tight-binding model, open systems, substitutional disorder)
- application to predict real materials' properties (structure and density, magnetic structure, transport properties),
- ab initio methods (KKR, LCAO, LAPW, LMTO, ASW)
- handling of corresponding programs (WIEN2k, elk, TB-LMTO)
Recommended for master students or post-graduate students.