Dualité onde-corpuscule, postulats de mécanique quantique, équation de Schrödinger, systèmes simples (particule dans la boite et oscillateur harmonique), structure électronique des atomes hydrogénoïdes et polyélectroniques, principe des variations, approximation de Born-Oppenheimer, structure électronique des molécules.

Documents :

Organisation de l'UE
Document de cours (DC)
Sujets des TD

Chapitre 1
Chapitre 2
Compléments Chapitre 4
Figures Chapitre 6 

Exemples d'examens
2021-2022: DS  DST
2022-2023: DS DST
2023-2024: DS DST
2024-2025: DS  DST

Basic concepts : Elementary classical statistical mechanics. Ensembles and fluctuations, Molecular interactions, Molecular mechanics, Equilibrium molecular dynamics simulations, Monte Carlo methods, Calculations of properties.
Advanced methods : Overview of various software, Methods of energy minimization, Free energy calculations, Computer graphics visualization, Elaborated interaction models (electrostatics and polarizability), Ewald sum and reaction field methods for treating long-range electrostatic interactions.

Course Material :

Course : part I, CHAP V
Course : part II
Articles :  Mynam, J. Chem. Phys. 2021
               Metropolis, J. Chem. Phys. 1953
               Rahman, Phys. Rev. 1964

Practice
Topics + Unix OS + Fortran
Application P1-B : Excel file

Useful software
Gnuplot - graphing utility (free)
VMD - Visual Molecular Dynamics (free)
Gaussian 16 - electronic structure modeling
Molden - displaying results from ab Initio packages (free)

Examples of past exams :
2021 (supplementary material)
2022 (supplementary material)
2023 (supplementary material)
2024
2025 (supplementary material)