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Atomistic Computer Modeling of Materials (SMA 5107)

Prof. Gerbrand Ceder and Prof. Nicola Marzari · Massachusetts Institute of Technology

Start with lecture 1 At MIT OpenCourseWare

About

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).

Acknowledgements

Support for this course has come from the National Science Foundation’s Division of Materials Research (grant DMR-0304019) and from the Singapore-MIT Alliance.

Lectures

Video Lectures

  1. Lecture 1: Introduction and Case Studies 1 h 14 min · Video
  2. Lecture 2: Potentials, Supercells, Relaxation, Methodology 1 h 17 min · Video
  3. Lecture 3: Potentials 2 1 h 23 min · Video
  4. Lecture 5: First Principles Energy Methods YouTube
  5. Lecture 6: First Principles Energy Methods 1 h 23 min · Video
  6. Lecture 7: Technical Aspects of Density Functional Theory 1 h 20 min · Video
  7. Lecture 8: Case Studies of DFT 1 h 21 min · Video
  8. Lecture 9: Advanced DFT - Success and Failure 1 h 23 min · Video
  9. Lecture 11: Finite Temperature 1 h 14 min · Video
  10. Lecture 13: Molecular Dynamics I 1 h 24 min · Video
  11. Lecture 14: Molecular Dynamics II 1 h 22 min · Video
  12. Lecture 15: Molecular Dynamics III: First Principles 1 h 22 min · Video
  13. Lecture 17: Monte Carlo Simulations 1 h 15 min · Video
  14. Lecture 18: Monte Carlo Simulation II 1 h 16 min · Video
  15. Lecture 19: Free Energies and Physical Coarse-Graining YouTube
  16. Lecture 20: Model Hamiltonions 1 h 20 min · Video
  17. Lecture 22: Ab-Initio Thermodynamics and Structure Prediction 1 h 20 min · Video
  18. Lecture 23: Accelerated Molecular Dynamics 1 h 11 min · Video
  19. Lecture 25: Case Studies - High Pressure 1 h 2 min · Video

Syllabus and materials

At MIT OpenCourseWare, as the course publishes them.

Credits and licence

Institution
Massachusetts Institute of Technology
Department
Materials Science and Engineering
Taught by
Prof. Gerbrand Ceder, Prof. Nicola Marzari
Term
Spring 2005
Level
Graduate
Language
English
Subjects
Physics, Biology, Engineering
Source
MIT OpenCourseWare
Licence
CC BY-NC-SA 4.0, as MIT OpenCourseWare states it. Non-commercial use only. MIT OpenCourseWare's terms
Attribution
Prof. Gerbrand Ceder, Prof. Nicola Marzari. Atomistic Computer Modeling of Materials (SMA 5107). Spring 2005. Massachusetts Institute of Technology: MIT OpenCourseWare, https://ocw.mit.edu/. License: Creative Commons BY-NC-SA.
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