Electronic structure and DFT 1
Master ChimieParcours Chémoinformatique
ComposanteFaculté de chimie
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
