MIT Atomic Scale Modeling Toolkit

By Daniel Richards1, Elif Ertekin1, Jeffrey C Grossman2, David Strubbe1, Justin Riley3

1. University of California, Berkeley 2. Massachusetts Institute of Technology 3. Massachusetts Institute of Technology (MIT)

Tools for Atomic Scale Modeling

Launch Tool

This tool version is unpublished and cannot be run. If you would like to have this version staged, you can put a request through HUB Support.

Archive Version 4.2
Published on 10 May 2013 All versions

doi:10.4231/D3833MZ2R cite this



Published on


This set of simulation tools has been developed for use with a course originally developed at UC Berkeley, taught by Jeffrey Grossman, which provides students with the fundamentals of computational problem-solving techniques that are used to understand and predict properties of nanoscale systems. Emphasis is placed on how to use simulations effectively, intelligently, and cohesively to predict properties that occur at the nanoscale for real systems. The course is designed to present a broad overview of computational nanoscience and is therefore suitable for both experimental and theoretical researchers. These tools have been updated throughout spring term of 2011. The following simulations are run by the tool: * Averages and Error Bars * Molecular Dynamics (Lennard-Jones) * Molecular Dynamics (Carbon Nanostructures) * Monte Carlo (Hard Sphere) * Monte Carlo (Ising Model) * Quantum Chemistry (GAMESS) * Quantum Chemistry (Quantum Espresso) * Density Functional Theory (Siesta) * Quantum Monte Carlo (QWalk) Any questions, comments, difficulties should be directed to Jeff.


Development Team: David Strubbe, Daniel Richards, Elif Ertekin, Jeff Grossman, Justin Riley.

Software Tools for Academics and Researchers (

Office of Educational Innovation and Technology (

Massachusetts Institute of Technology (

Cite this work

Researchers should cite this work as follows:

  • Daniel Richards; Elif Ertekin; Jeffrey C Grossman; David Strubbe; Justin Riley (2017), "MIT Atomic Scale Modeling Toolkit," (DOI: 10.4231/D3833MZ2R).

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  1. computational chemistry
  2. computational materials
  3. computational science/engineering
  4. ab initio
  5. molecular simulations
  6. Monte Carlo
  7. quantum Monte Carlo
  8. nanoelectronics
  9. nanoelectronics
  10. ab initio
  11. computational chemistry
  12. computational materials
  13. computational science/engineering
  14. molecular simulations
  15. Monte Carlo
  16. quantum Monte Carlo
  17. nanoelectronics
  18. ab initio
  19. computational chemistry
  20. computational materials
  21. computational science/engineering
  22. molecular simulations
  23. Monte Carlo
  24. quantum Monte Carlo
  25. density functional theory
  26. band structure
  27. nanomaterials
  28. NCN Supported
  29. NCN@Berkeley Supported
  30. NCN Supported
  31. NCN@Berkeley Supported
  32. band structure
  33. density functional theory
  34. nanomaterials
  35. NCN Supported
  36. NCN@Berkeley Supported