Friday morning October 31, nanoHUB tools and home directories will be unavailable from 6 AM to noon (eastern time); we're getting a new file server! All tool sessions will be lost. Also, the web site will be unavailable for about 15 minutes sometime between 8-9 AM. close

Support

Support Options

Submit a Support Ticket

 

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

You must login before you can run this tool.

Version 4.3 - published on 20 May 2013

doi:10.4231/D3BV79V6B cite this

This tool is closed source.

View All Supporting Documents

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.

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.

Credits

Development Team: David Strubbe, 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 (2013), "MIT Atomic Scale Modeling Toolkit," http://nanohub.org/resources/ucb_compnano. (DOI: 10.4231/D3BV79V6B).

    BibTex | EndNote

Tags

nanoHUB.org, a resource for nanoscience and nanotechnology, is supported by the National Science Foundation and other funding agencies. Any opinions, findings, and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the National Science Foundation.