Study level
BAC +4
ECTS
2 credits
Component
Faculty of Science
Description
General presentation of the most commonly used calculation and modelling 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 modeling (atomistic and coarse-grained),
(3) Hybrid QMM and AACG modeling.
Overview of different calculation techniques: static and optimization calculations, molecular dynamics and Monte Carlo.
The UE will include lectures and practical work. Two practical modeling exercises will be offered: modeling techniques in classical mechanics and quantum calculations.
CM: 11H
TD : 9H
Objectives
Students will be familiar with the main families of modeling techniques most commonly used in 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.
Necessary prerequisites
Quantum mechanics, Newtonian physics, differential calculus.
Fick's laws (transport of matter).
Knowledge control
Final Examination
Syllabus
- Definition of model, experiment and simulation.
- Modeling: the main families, the different scales that can be studied and the appropriate methods for each. Added value of modeling compared with experimental data.
- Molecular mechanics :
o Force fields: definition, different types of contribution to classic potential, parameters: which ones and how to find them.
o Different resolutions: atomistic and coarse-grained. Examples of force fields for both resolutions. Different types of van der Waals interactions, charge models, intra-molecular mode models. The different methods used to develop coarse-grained force fields. 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.
Further information
Administrative contact(s) :
Secretariat Master Chemistry
https://master-chimie.edu.umontpellier.fr/