Description

This course intends on giving students the fundamental knowledge in computation chemistry methods. It is divided into two parts, the first dealing with the fundamentals of electronic structure calculations and the second part dealing with the fundamentals of molecular modeling. Each part is composed of 9h of integrated course and 1 session of practica of 3h.

Basics of electronic structure calculations:
--> Quantum mechanics description of atoms
--> Overview of methods in quantum chemistry: Semi empirical approaches + Introduction to HF method

Molecular modeling:
--> Overview of computational methods based on molecular mechanics: Molecular dynamics & Monte Carlo methods.
--> Description of popular Force Fields

Compétences visées

At the end of the course, the student should be able to:
- describe electronic structure calculations starting from the exact Hamiltonian.
- extract information by reading a wave function
- define the foundations and theoretical calculations in molecular mechanics.
- understand and apply the methods of optimization of molecular models: minimization and molecular dynamics.

He should also know the limits of the computational chemistry methods

Contacts

Responsable(s) de l'enseignement

• Alain Chaumont