Modeling of materials with specific properties

  • 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

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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

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Necessary pre-requisites

Concepts of molecular modeling.

 

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Knowledge control

Written final exam.

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Syllabus

I- Introduction

II- Quantum approach: molecular methods

  1. 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

  1. 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

  1. 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.
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Additional information

Administrative contact(s):

Secretariat Master Chemistry

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

 

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