MIT Atomic-Scale Modeling Toolkit

By Daniel Richards1; Elif Ertekin2; Jeffrey C Grossman1; David Strubbe3; Justin Riley1; Enrique Guerrero3

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

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This tool version is unpublished and cannot be run.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 5.6
Published on 29 Nov 2021
Latest version: 5.10. All versions

doi:10.21981/DAQ4-XK77 cite this

This tool is closed source.

Category

Tools

Published on

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. 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) Any questions, comments, difficulties should be directed to Jeff.

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:

  • Daniel Richards, Elif Ertekin, Jeffrey C Grossman, David Strubbe, Justin Riley, Enrique Guerrero (2023), "MIT Atomic-Scale Modeling Toolkit," https://nanohub.org/resources/ucb_compnano. (DOI: 10.21981/DAQ4-XK77).

    BibTex | EndNote

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