Study level
BAC +5
ECTS
4 credits
Component
Faculty of Science
Description
Present the methods used to explore the physico-chemical properties of materials using numerical computation. 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
Target skills :
- use digital collaborative work tools (wiki, etc.)
- identify which modeling tools are suitable for describing materials
- define and master the specificities of materials modeling compared to molecular modeling
Necessary prerequisites
Basic quantum mechanics and statistical mechanics.
Knowledge control
Written final examination
Syllabus
Present the methods used to explore the physico-chemical properties of materials using numerical computation. 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
Further information
Administrative contact(s) :
Secretariat Master Chemistry
https://master-chimie.edu.umontpellier.fr/