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Computer Modeling of Nanoscale Systems

Computer Modeling of Nanoscale Systems (UE S3-7)

This course introduces the principles underlying common methods of numerical simulations used in the nanosciences, going from the atomistic scale to the continuum. It discusses the appropriateness of various methods according to the scale and the level of modeling, to understand the principles of the models and algorithms used in standard codes.

Outline of the course

  • Choice of models and methods
    • Overview of problems and scales
    • Atomistic models (with and without electrons)
    • Coarse graining
    • continuum models versus microscopic and mesoscopic approaches

  • Atomistic methods
    • Classical molecular dynamics (at equilibrium and out of equilibrium)
    • Monte Carlo simulations
    • Principles of ab-initio molecular dynamics
    • Car-Parinello molecular dynamics
    • Density functional theory

  • Finite element methods
    • Interpolation functions for the estimating displacements
    • Construction of the elementary operators after discretization
    • Governing principles and equations
    • Variational formulation


  • written exam

Prior knowledge


Daan Frenkel, Berend Smit
"Understanding Molecular Simulation: From Algorithms to Applications"
Academic Press, San Diego, second edition, 2002

course volume

  • lectures: 20 hours
  • tutorials: 10 hours
  • ECTS: 5