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## MIT Atomic Scale Modeling Toolkit

Tools for Atomic Scale Modeling

Launch Tool

**Archive** Version **4.2**

Published on 10 May 2013 All versions

doi:10.4231/D3833MZ2R cite this

#### Category

#### 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)

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#### Tags

- computational chemistry
- computational materials
- computational science/engineering
- ab initio
- molecular simulations
- Monte Carlo
- quantum Monte Carlo
- nanoelectronics
- nanoelectronics
- ab initio
- computational chemistry
- computational materials
- computational science/engineering
- molecular simulations
- Monte Carlo
- quantum Monte Carlo
- nanoelectronics
- ab initio
- computational chemistry
- computational materials
- computational science/engineering
- molecular simulations
- Monte Carlo
- quantum Monte Carlo
- density functional theory
- band structure
- nanomaterials
- NCN Supported
- NCN@Berkeley Supported
- NCN Supported
- NCN@Berkeley Supported
- band structure
- density functional theory
- nanomaterials
- NCN Supported
- NCN@Berkeley Supported