Modeling of materials with specific properties

Present methods for exploring the physical and chemical properties of materials through numerical calculation. Provide the mathematical foundations for the numerical tools presented in the "Modeling" course in the first year of the Master's program and supplement the applications covered in that course.

Hourly volumes:

CM: 28

TD: 12

Targeted skills:

- use digital tools for collaborative work

- Identify which modeling tools are suitable for describing materials.

- define and master the specific features of material modeling in relation to molecular modeling

Concepts of molecular modeling.

Written terminal exam.

I- Introduction

II- Quantum approach: molecular methods

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

III- Quantum approach: periodic systems

1. Translation 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

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):

Master's Program in Chemistry Secretariat

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