Electronic structure and DFT 1

Electronic structure and DFT 1
Master ChimieParcours Chimie des systèmes complexes

Description

In this lecture the basics of electronic structure calculations is provided:

  • Basics of quantum mechanics
  • Quantum mechanical description of atoms
  • Survey of methods in quantum chemistry
  • Semi empirical approaches: benefits and limitations
  • Introduction to Hartree-Fock

Compétences visées

  • Competing one-electron and two-electron effects ruling electronic structures
  • Ability to describe electronic structure calculations starting from the exact Hamiltonian.
  • Extraction of information by reading a wave function
  • Limits of methods

Contacts

Responsable(s) de l'enseignement