Phelma Formation 2022

Advanced Modelling for Materials - 4PMFAMM3

  • Number of hours

    • Lectures 8.0
    • Projects 0
    • Tutorials 8.0
    • Internship 0
    • Laboratory works 0


    ECTS 1.5


This course offers an overview of two modelling methods at the atomic scale: the Monte Carlo method and Molecular Dynamics. After a reminder of some element of probability theory, statistical mechanics and dynamics, the principles governing the evolution of the system in the two theories are presented. In order to provide good understanding of the principles, some examples are provided during the lecture and the students are using two numerical programs (one for each method)..

Contact Guillaume PARRY


  • I) Monte Carlo Method
    • I-1) Introduction
    • I-2) About probabilities
    • I-3) The Monte Carlo method
    • I-4) Metropolis algorithm
    • I-5) An energetic model: Ising model
    • I-6) About random number generation
    • I-7) Kinetic Monte Carlo
  • II) Modecular Dynamics
    • II-1) Introduction
    • II-2) Interatomic interactions
    • II-3) Measuring quantities in MD
    • II-4) Time integration
    • II-5) Extended systems methods
    • II-6)Examples


Teaching methods : 10hs of lectures and Computer sessions
Language : English


Semester 8 - The exam is given in english only 

Closed-book Final Exam: Theoretical

Rapport 100%

Additional Information

This course brings 2.0 ECTS to students in UE Modelling tools and applications

Semester 8 - This course is given in english only EN
Course list
Curriculum->Engineering degree->Semester 8
Curriculum->Internationals Cursus->Semester 8


  • Raabe D., Computational Materials Science Wiley-VCH,1998
  • Allen M.P. & Tildesley D.J., Computer Simulation of Liquids, Oxford Science Publication, Clarendon Press, Oxford, 1989
  • Daan F. & Smit B., Understanding Molecular Simulation : from Algorithms to Applications Academic Press, 1996
  • Bulatov V.V. & Cai W., Computer Simulations of Dislocations, Oxford University Press, 2006