MIT Atomic-Scale Modeling Toolkit

By David Strubbe1; Enrique Guerrero1; Daniel Richards2; Elif Ertekin3; Jeffrey C Grossman4; Justin Riley5

1. University of California, Merced 2. University of California, Berkeley 3. University of Illinois at Urbana-Champaign 4. Massachusetts Institute of Technology 5. Massachusetts Institute of Technology (MIT)

Tools for Atomic-Scale Modeling

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Version 5.10 - published on 11 Dec 2023

doi:10.21981/P4KR-ZH89 cite this

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Abstract

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. More recently, the tool has been developed for classes at MIT and at the University of California, Merced. The following simulations are run by the tool: * Averages and Error Bars * Molecular Dynamics (Lennard-Jones) * Molecular Dynamics (Carbon Nanostructures and More) * Monte Carlo (Hard Sphere) * Monte Carlo (Ising Model) * Quantum Chemistry (GAMESS) * Density-Functional Theory (Quantum Espresso) * Density-Functional Theory (SIESTA) * Quantum Monte Carlo (QWalk)

Credits

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

Software Tools for Academics and Researchers (http://web.mit.edu/star)

Office of Educational Innovation and Technology (http://oeit.mit.edu)

Massachusetts Institute of Technology (http://web.mit.edu)

Cite this work

Researchers should cite this work as follows:

  • David Strubbe, Enrique Guerrero, Daniel Richards, Elif Ertekin, Jeffrey C Grossman, Justin Riley (2023), "MIT Atomic-Scale Modeling Toolkit," https://nanohub.org/resources/ucb_compnano. (DOI: 10.21981/P4KR-ZH89).

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Tags

  1. ab initio
  2. atomistic modeling and simulation
  3. band structure
  4. chemistry
  5. computational chemistry
  6. computational materials science
  7. computational science/engineering
  8. density functional theory (DFT)
  9. GAMESS
  10. ising model
  11. LAMMPS
  12. Lennard-Jones potential
  13. materials science
  14. MIT Atomic-Scale Modeling Toolkit
  15. molecular dynamics (MD)
  16. molecular simulations
  17. Monte Carlo
  18. nanoelectronics
  19. nanomaterials
  20. NCN@Berkeley Supported
  21. NCN Group - Materials Science
  22. quantum chemistry
  23. Quantum ESPRESSO
  24. quantum Monte Carlo
  25. QWalk
  26. SIESTA