Level of study
BAC +5
ECTS
4 credits
Component
Faculty of Science
Description
To present the methods that allow the exploration of the physico-chemical properties of materials by numerical calculation. To give the mathematical foundations of the associated numerical tools.
I- Introduction
II- Quantum approach: molecular methods: quantum mechanics, Schrödinger equation, DFT methods.
III- Quantum approach: periodic systems
IV- Molecular dynamics: classical approach
Hourly volumes* :
CM : 30
TD : 10
Objectives
Targeted Skills:
- use digital tools for collaborative work (wiki,...)
- identify which modeling tools are suitable for describing materials
- define and master the specificities of materials modeling compared to molecular modeling
Necessary pre-requisites
Basics of quantum mechanics and statistical mechanics.
Knowledge control
Written final test
Syllabus
To present the methods that allow the exploration of the physico-chemical properties of materials by numerical calculation. To give the mathematical foundations of the associated numerical tools.
I- Introduction
II- Quantum approach: molecular methods: quantum mechanics, Schrödinger equation, DFT methods.
III- Quantum approach: periodic systems
IV- Molecular dynamics: classical approach
Additional information
Administrative contact(s):
Secretariat Master Chemistry
https://master-chimie.edu.umontpellier.fr/