Study level
BAC +5
ECTS
4 credits
Training structure
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
Teaching hours
- Atomistic simulations - CMLecture30h
- Atomistic simulations - TDTutorial10h
Mandatory 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/