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Last updated:

September 23, 2023


Unlimited Duration


This course includes:

Unlimited Duration

Badge on Completion

Certificate of completion

Unlimited Duration


This course uses the theory and application of atomistic computer simulations to model, understand, and predict the properties of real materials

Specific topics include: energy models from classical potentials to first-principles approaches; density functional theory and the total-energy pseudopotential method; errors and accuracy of quantitative predictions: thermodynamic ensembles, Monte Carlo sampling and molecular dynamics simulations; free energy and phase transitions; fluctuations and transport properties; and coarse-graining approaches and mesoscale models. The course employs case studies from industrial applications of advanced materials to nanotechnology. Several laboratories will give students direct experience with simulations of classical force fields, electronic-structure approaches, molecular dynamics, and Monte Carlo.

This course was also taught as part of the Singapore-MIT Alliance (SMA) programme as course number SMA 5107 (Atomistic Computer Modeling of Materials).

Course Curriculum

  • Introduction and Case Studies Unlimited
  • Potentials, Supercells, Relaxation, Methodology Unlimited
  • Potentials for Organic Materials and Oxides; It’s a Quantum World! Unlimited
  • Lab 1: Energetics and Structure from Empirical Potentials Unlimited
  • First Principles Energy Methods: The Many-Body Problem Unlimited
  • First Principles Energy Methods: Hartree-Fock and DFT Unlimited
  • Technical Aspects of Density Functional Theory Unlimited
  • Case Studies of DFT Unlimited
  • Advanced DFT – Success and Failure; DFT Applications and Performance Unlimited
  • Excitations in Materials and How to Sample Them Unlimited
  • Molecular Dynamics I Unlimited
  • Molecular Dynamics II Unlimited
  • Molecular Dynamics III: First Principles Unlimited
  • Monte Carlo Simulations: Application to Lattice Models, Sampling Errors, Metastability Unlimited
  • Monte Carlo Simulation II and Free Energies Unlimited
  • Free Energies and Physical Coarse-Graining Unlimited
  • Model Hamiltonions Unlimited
  • Ab-Initio Thermodynamics and Structure Prediction Unlimited
  • Accelerated Molecular Dynamics, Kinetic Monte Carlo, and Inhomogeneous Spatial Coarse Graining Unlimited
  • Case Studies – High Pressure; Conclusions Unlimited

About the instructor

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Massachusetts Institute of Technology