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This tool version is unpublished and cannot be run.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 4.1
Published on 22 Apr 2013 All versions

doi:10.4231/D3Z31NN9Z cite this



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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.

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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/D3Z31NN9Z).

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