Electronic structure and DFT

  • Cours (CM) 26h
  • Cours intégrés (CI) -
  • Travaux dirigés (TD) -
  • Travaux pratiques (TP) -
  • Travail étudiant (TE) -

Langue de l'enseignement : Anglais

Description du contenu de l'enseignement

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 à acquérir

  • 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.



Vincent Robert

Emmanuel Fromager


Etienne Gindensperger

MASTER - Chimie