• Level of study

    BAC +4

  • ECTS

    2 credits

  • Component

    Faculty of Science

Description

General presentation of the most commonly used computational and modeling methods in the field of solid state chemistry according to the spatial and temporal scales that can be studied with them:

(1) Quantum calculations (Hartree Fock, Post-Hartree Fock methods, DFT),

(2) Force field based modeling (atomistic and coarse grain),

(3) Hybrid QMM and AACG modeling.

Presentation of the different calculation techniques: static and optimization calculations, molecular dynamics and Monte Carlo.

The UE will have courses of type CM and TP. Two practical modeling works will be proposed: modeling techniques in classical mechanics and quantum calculations.

            CM : 11H

            TD : 9H

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Objectives

The student will know the main families of modeling techniques most commonly used in the field of solid state chemistry and will be able to :

(a) What information can be obtained with each technique/method

(b) Interpret the results of simple calculations in the context of a scientific publication.

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Necessary pre-requisites

Quantum mechanics, Newtonian physics, differential calculus.

Fick's laws (transport of matter).

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Knowledge control

Final Examination

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Syllabus

- Definition of model, experiment and simulation.

- Modeling: the main families, the different scales that can be studied and the methods adapted for each. Added value of modeling compared to experimental data.

- Molecular Mechanics:

o Force fields: definition, different types of contributions to the classical potential, parameters: which ones and how to find them.

o The different resolutions: atomistic and coarse grain. Examples of force fields for both resolutions. Different types of van der Waals interactions, charge models, intra-molecular mode models. The different methods with which coarse-grained force fields are developed. Critical interpretation of model choices.

- Modeling techniques: molecular dynamics and Monte Carlo.

- Introduction to sampling acceleration techniques.

- Introduction to hybrid modeling: QMM and AACG methods.

- Quantum mechanics.

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Additional information

Administrative contact(s):

Secretariat Master Chemistry

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

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