Modeling materials with specific properties

Introduce the methods used to explore the physico-chemical properties of materials using numerical computation. To provide a mathematical foundation for the numerical tools presented in the "Modeling" course in M1, and to complement the applications covered in this course.

Hourly volumes* :

CM: 28

TD : 12

Target skills :

- use digital collaborative work tools

- identify which modeling tools are suitable for describing materials

- define and master the specificities of materials modeling compared to molecular modeling

Notions of molecular modeling.

Written final exam.

I- Introduction

II- Quantum approach: molecular methods

1. Quantum mechanics and Schrödinger's equation. 2. Monodeterminant methods. 3. Taking account of electronic correlation: post-Hartree Fock and DFT methods. 4. study of density functional methods (DFT). Application to the structural properties of molecular aggregates. 5. Environmental effects. 6. Application to electronic spectroscopy

III- Quantum approach: periodic systems

1. Translational symmetry. 2. Bloch function basis. 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

1. Principle of molecular dynamics. 2. Force fields. 3. Application: effect of the environment on the electronic spectra of organic molecules. 4. Towards mixed QM/MM methods.

Administrative contact(s) :

Secretariat Master Chemistry

https://master-chimie.edu.umontpellier.fr/