Advanced Electronic structure and Quantum Simulations of Materials

Advanced course given by Andrea Dal Corso, Stefano de Gironcoli, Stefano Fabris

Term: 2

Start: 08-01-2018 End: 01-03-2018 Room: 131

Credits: 4

Schedule: Mon 14:30 - 17:00, Thu 14:30 - 17:00

Program

  • The standard model of DFT: LDA, GGA and different types of inter-atomic interactions (covalent, metallic, ionic, non-bonding, strongly interacting)
  • DFT: I would rather be approximately right than exactly wrong (DFT+U and other 'advanced' functionals).
  • DFT: when all else fails read the manual (the van der Waals interaction and the ACFDT).
  • When the going gets though the though get going. The Plane-Wave Pseudo-Potential method for Spin Orbit interaction: foundation, different schemes (NC, US, PAW), and technicalities.
  • One step beyond: Density-Functional Perturbation Theory, general formulation.
  • Phonons, temperature, thermodynamics of a Bose gas and its relevance for 'real life'.
  • Ab initio thermodynamics, catalysis, electrochemistry.