Level of education
Master's degree
ECTS
4 credits
Training structure
Faculty of Science
Description
Present methods that enable the physical and chemical properties of materials to be explored through numerical calculation. Provide 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, etc.)
- Identify which modeling tools are suitable for describing materials.
- define and master the specific features of material modeling in relation to molecular modeling
Teaching hours
- Atomistic simulations - CMLecture30 hours
- Atomistic simulations - TutorialsTutorials10 a.m.
Mandatory prerequisites
Fundamentals of quantum mechanics and statistical mechanics.
Knowledge assessment
Written terminal exam
Syllabus
Present methods that enable the physical and chemical properties of materials to be explored through numerical calculation. Provide 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):
Master's Program in Chemistry Secretariat
https://master-chimie.edu.umontpellier.fr/