Volumes horaires
- CM 8.0
- Projet 0
- TD 8.0
- Stage 0
- TP 0
Crédits ECTS
Crédits ECTS 2.0
Objectif(s)
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 numerical programs (one for each method)..
Contact Guillaume PARRYContenu(s)
- 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
Prérequis
Teaching methods : 10hs of lectures and Computer sessions
Language : English
Contrôle des connaissances
Semestre 8 - L'examen existe uniquement en anglais 
Project:
- modelling a physical system using MC method, with Python programming langage.
- Write a report.
The evaluation is based on the report + the work during the projects sessions.
Informations complémentaires
Semestre 8 - Le cours est donné uniquement en anglais
Cursus ingénieur->Cursus Internationaux->Semestre 8
Cursus ingénieur->Filières->Semestre 8
Bibliographie
- 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