Electronic structure and quantum simulation of materials

Basic course given by Andrea Dal Corso, Stefano de Gironcoli

Start: 09-10-2017 End: 21-12-2017 Room: 131
Schedule: Mon 14:30 - 17:00, Thu 14:30 - 17:00

Program

  • Where all begins: the adiabatic approximation.
  • The self-consistent field: hand-waving justification, Slater determinants, the Hartree- Fock approximation.
  • Making it right: Density-Functional Theory. HK theorem, the KS equations
  • SCF for atoms: atomic energy levels and orbitals, the periodic table, symmetry and spectroscopy (Hund's rules, SO coupling, various coupling schemes: LS, jj, etc.)
  • Electronic structure of solids: Bloch theorem, basis set expansions, spectral methods (FFT),  k-point sampling, pseudopotentials and the like
  • An almost free lunch: Hellmann-Feynman and Stress theorems.
  • Structural optimization, Molecular Dynamics
  • Density-functional theory: Jacob's ladder of xc functionals.