Introduction to modeling

General overview of the most commonly used calculation 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-grained),

(3) Hybrid QMMM and AACG modeling.

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

The EU will offer lectures and practical classes. Two practical modeling assignments will be offered: modeling techniques in classical mechanics and quantum calculations.

            CM: 11 a.m.

            TD: 9 a.m.

Students will learn about the main families of modeling techniques most commonly used in the field of solid-state chemistry and will know how 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.

Quantum mechanics, Newtonian physics, differential calculus.

Fick's laws (transport of matter).

Final Exam

- Model definition, experimentation, and simulation.

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

- Molecular mechanics:

o Force Fields: definition, different types of contributions to classical 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, intramolecular mode models. 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: QMMM and AACG methods.

- Quantum mechanics.

Administrative contact(s):

Master's Program in Chemistry Secretariat

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