Introduction to Modeling

An overview of the most commonly used computational and modeling methods in the field of solid-state chemistry, categorized by the spatial and temporal scales that can be studied using these methods:

(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.

Overview of various computational techniques: static and optimization calculations, molecular dynamics, and Monte Carlo simulations.

The EU will include lectures and lab sessions. Two modeling lab assignments will be offered: modeling techniques in classical mechanics and quantum calculations.

            CM: 11:00 a.m.

            TD: 9:00 a.m.

Students will become familiar with the major categories of modeling techniques most commonly used in the field of solid-state chemistry and will be able to:

(a) What information can be obtained using each technique or method?

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

Quantum mechanics, Newtonian physics, differential calculus.

Fick's laws (mass transport).

Final Exam

- Definition of models, experiments, and simulations.

- Modeling: the major categories, the different scales that can be studied, and the appropriate methods for each. The added value of modeling compared to experimental data.

- Molecular mechanics:

o Force Fields: definition, the different types of contributions to the 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, and intramolecular mode models. The various methods used to develop coarse-grained force fields. Critical analysis 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 in Chemistry Office

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