Tags: MIT Atomic-Scale Modeling Toolkit

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Description

The MIT Atomic-Scale Modeling Toolkit is a set of simulation tools originally developed for use with a course developed at UC Berkeley. The course provided 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)

MIT Atomic-Scale Modeling Toolkit

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  1. DFT with SIESTA, Data Visualization, and a Sophomore-level CURE with the MIT Atomic-Scale Modeling Toolkit

    Online Presentations | 09 Apr 2024 | Contributor(s):: David A Strubbe

    This presentation will focus on use of the density-functional theory (DFT) code SIESTA and visualization code XCrySDen, for calculations of structure, density, and wavefunctions, and visualization of these quantities as well as of Brillouin zones and Fermi surfaces. He uses the toolkit for a...

  2. Error encountered when attempting to run MIT DFT modelling toolkit

    Q&A|Closed | Responses: 0

    https://nanohub.org/answers/question/2651

  3. Teaching and Learning with the MIT Atomic Scale Modeling Toolkit's Classical and Quantum Atomic Modeling Applications

    Online Presentations | 23 Dec 2022 | Contributor(s):: Enrique Guerrero

     We will perform molecular dynamics computations using LAMMPS, simple Monte Carlo simulations including the Ising model, and run quantum chemistry and density functional theory computations.

  4. Dec 07 2022

    Teaching and learning with the MIT Atomic Scale Modeling Toolkit's classical and quantum atomic modeling applications

    Teaching and learning with the MIT Atomic Scale Modeling Toolkit's classical and quantum atomic modeling applicationsPresenterEnrique Guerrero, Ph.D., University of California, MercedDate...

    https://nanohub.org/events/details/2237

  5. Interactive Modeling of Materials with Density Functional Theory Using the Quantum ESPRESSO Interface within the MIT Atomic Scale Modeling Toolkit

    Online Presentations | 22 Nov 2022 | Contributor(s):: Enrique Guerrero

    We will explore the Quantum ESPRESSO interface within the MIT Atomic-Scale Modeling Toolkit with interactive examples. We will review the basics of density functional theory and then focus on the tool’s capabilities.

  6. A Guide to the MIT Atomic Scale Modeling Toolkit for nanoHUB.org

    Teaching Materials | 22 Nov 2022 | Contributor(s):: Enrique Guerrero

    This document is a guide to the Quantum ESPRESSO application within the >MIT Atomic Scale Modeling Toolkit The guide was designed to be presented as part II of the nanoHUB seminar “A condensed matter physics class and a Course-based Undergraduate Research Experience (CURE) with the MIT...

  7. A Condensed Matter Physics class and a Course-Based Undergraduate Research Experience (CURE) with the MIT Atomic-Scale Modeling Toolkit

    Online Presentations | 07 Nov 2022 | Contributor(s):: David Strubbe

    In this presentation, Dr. Strubbe will discuss how he has been using the MIT Atomic-Scale Modeling Toolkit as a part of his undergraduate and graduate class on condensed matter physics. In discussion sections, simulations are performed to illustrate concepts like covalent bonding,...

  8. Oct 12 2022

    A condensed matter physics class and a Course-based Undergraduate Research Experience (CURE) with the MIT Atomic-Scale Modeling Toolkit

    A condensed matter physics class and a Course-based Undergraduate Research Experience (CURE) with the MIT Atomic-Scale Modeling ToolkitDate and TimeOctober 12, 2022; 12:00 - 1:00 PM...

    https://nanohub.org/events/details/2235

  9. How do you find the band gap size in MIT atomic modeling tool kit?

    Q&A|Open | Responses: 4

    https://nanohub.org/answers/question/2553

  10. MIT Atomic-Scale Modeling Toolkit

    Tools | 15 Jan 2008 | Contributor(s):: David A Strubbe, Enrique Guerrero, daniel richards, Elif Ertekin, Jeffrey C Grossman, Justin Riley

    Tools for Atomic-Scale Modeling

  11. Simulating Electronic Properties of Materials Using Ab Initio Modeling with SIESTA on nanoHUB.org

    Online Presentations | 08 Sep 2020 | Contributor(s):: Lan Li

    The simulation tool featured in this presentation is MIT Atomic-Scale Modeling Toolkit.

  12. Computer Modeling Module: Chemical Reaction Simulation using SIESTA

    Teaching Materials | 22 Aug 2017 | Contributor(s):: Lan Li

    This activity guides students through a module using the SIESTA DFT tool that is housed within the MIT Atomic Scale Modeling Toolkit on nanoHUB. Instructional videos, background reading, reminders and the assignment are included. Learning outcomes: Get familiar with SIESTA tool and activation...