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Our engineering & Master degrees
Our engineering & Master degrees

> Studies

Multi scale modelling - 4PMFMME5

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  • Number of hours

    • Lectures : 8.0
    • Tutorials : 8.0
    • Laboratory works : 6.0
    • Projects : ?
    • Internship : ?
    ECTS : 2.0

Goals

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

Content

  • 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


Prerequisites

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

Tests

Semester 8 - The exam is given in english only 

Closed-book Final Exam: Theoretical



Additional Information

Semester 8 - This course is given in english only EN

Curriculum->Master RI EFM->Semester 8
Curriculum->Master RI FAME->Semester 8
Curriculum->Internationals Cursus->Semester 8
Curriculum->Degree Advanced Materials (AM)->Semester 8

Bibliography

  • 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

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Date of update March 19, 2019

Grenoble INP Institut d'ingénierie Univ. Grenoble Alpes