Modeling of Materials with Specific Properties

To present methods for exploring the physicochemical properties of materials through numerical computation. To provide the mathematical foundations for the numerical tools presented in the “Modeling” course unit during the first year of the master’s program and to expand on the applications covered in that course unit.

Hourly volumes*:

CM: 28

TD: 12

Target Skills:

- use digital tools for collaborative work

- Identify which modeling tools are suitable for describing materials

- Define and understand the specific characteristics of materials modeling as compared to molecular modeling

Concepts in Molecular Modeling.

Final written exam.

I. Introduction

II. Quantum Approach: Molecular Methods

1. Quantum Mechanics and the Schrödinger Equation. 2. Monodeterminantal Methods. 3. Accounting for Electronic Correlation: 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 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. Principles of molecular dynamics. 2. Force fields. 3. Application: Effect of the environment on the electronic spectra of organic molecules. 4. Toward hybrid QM/MM methods.

Administrative contact(s):

Master's in Chemistry Office

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