Advanced Electronic structure and Quantum Simulations of Materials
Advanced course given by Andrea Dal Corso, Stefano de Gironcoli, Stefano Fabris
Start: 08-01-2018 End: 01-03-2018 Room: 131
Schedule: Mon 14:30 - 17:00, Thu 14:30 - 17:00
- 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.