EC
Electronic structure and DFT 2
Description
This course aims at providing the basics in electronic structure theory for both molecular and extended systems with an emphasis on the link between the electronic structure and the calculation of properties (structures, response properties, …)
- Calculation of electronic wavefunctions in molecules (mean-field approximation and beyond)
- Description of large or extended systems: density-functional theory and Green functions
- Molecules to extended systems
- Reciprocal space and k points definition, Brillouin zone, Bloch's theorem
- 1D systems as examples : band construction from extended Hückel (i.e., tight-binding)
- Electronic properties, instabilities
Compétences visées
- Understand the physics underlying standard methods in electronic structure theory
- Ability to choose the method that is adapted to the electronic system of interest
- Ability to rationalize and anticipate properties in extended systems.
Contact
MCC
Les épreuves indiquées respectent et appliquent le règlement de votre formation, disponible dans l'onglet Documents de la description de la formation
- Régime d'évaluation
- CT (Contrôle terminal, mêlé de contrôle continu)
- Coefficient
- 3.0
Évaluation initiale / Session principale - Épreuves
Libellé | Type d'évaluation | Nature de l'épreuve | Durée (en minutes) | Coefficient de l'épreuve | Note éliminatoire de l'épreuve | Note reportée en session 2 |
---|---|---|---|---|---|---|
written test | CT | ET | 120 | 1.00 |
Seconde chance / Session de rattrapage - Épreuves
Libellé | Type d'évaluation | Nature de l'épreuve | Durée (en minutes) | Coefficient de l'épreuve | Note éliminatoire de l'épreuve |
---|---|---|---|---|---|
written test | CT | ET | 120 | 1.00 |