Basics of electronic structure calculations and introduction to DFT
- Cours (CM) 18h
- Cours intégrés (CI) -
- Travaux dirigés (TD) -
- Travaux pratiques (TP) 9h
- Travail étudiant (TE) -
Langue de l'enseignement : Anglais
Description du contenu de l'enseignement
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 à acquérir
- 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
Contact
Faculté de chimie
1, rue Blaise Pascal - BP 2029667008 STRASBOURG CEDEX
0368851672
Formulaire de contact
Responsable
Vincent Robert
Intervenants
Emmanuel Fromager
Yann Cornaton
