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 numerical tools presented in the framework of the "Modeling" course in M1 and to complete the applications approached in the framework of this course.
Hourly volumes* :
CM : 28
TD : 12
Objectives
Targeted Skills:
- use digital tools for collaborative work
- identify which modeling tools are suitable for describing materials
- define and master the specificities of materials modeling compared to molecular modeling
Necessary pre-requisites
Concepts of molecular modeling.
Knowledge control
Written final exam.
Syllabus
I- Introduction
II- Quantum approach: molecular methods
- Quantum mechanics and Schrödinger equation. 2. Monodeterminantal methods. 3. Taking into account the electronic correlation: post-Hartree Fock and DFT methods. 4. 4. study of the density functional methods (DFT). Application to structural properties of molecular aggregates. 5. Effects of the environment. 6. Application to electronic spectroscopy
III- Quantum approach: periodic systems
- Translational symmetry. 2. The basis of Bloch functions. 3. Energy band diagram. 4. application example: calculation of EELS spectra. 5. Simulation of surface properties. 6. Simulation of systems with defects. 7. Adsorption phenomena: gas/solid interface.
IV- Molecular dynamics: classical approach
- Principle of molecular dynamics. 2. Force fields. 3. Application: effect of the environment on the electronic spectra of organic molecules. 4. Towards mixed methods of QM/MM type.
Additional information
Administrative contact(s):
Secretariat Master Chemistry
https://master-chimie.edu.umontpellier.fr/