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Materials Informatics Lecture 5: Materials Data Repositories
Online Presentations | 12 Aug 2024 | Contributor(s):: Taylor Sparks
Materials Informatics definitely has a data problem! Compared to many other domains Materials Informatics has small, heterogeneous data sets. However, over time this has been improving! In this video, we go over many of the common materials data repositories. We talk about FAIR data principles to...
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ICMEd 2024 DFT Module
Teaching Materials | 08 Aug 2024 | Contributor(s):: ICMEd Summer School
This module from the ICMEd Summer School contains: DFT Lecture DFT Module Quantum Espresso Walkthrough DFT Module Problem Set DFT Module Extra Questions DFT Quantum Espresso Tool running in nanoHUB Zipped folder with all the files- click the Download button!
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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...
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Elastic Constants with DFT
Tools | 22 Mar 2024 | Contributor(s):: Robert Joseph Appleton, Chukwuma Ezenwata, Kat Nykiel, Ching-Chien Chen, Saswat Mishra, Alejandro Strachan
Using quantum espresso to compute the stresses associated with different strain states and fitting the elastic tensor.
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Mar 19 2024
DFT with SIESTA, data visualization, and a sophomore-level CURE with the MIT Computational Nanoscience Toolkit
DFT with SIESTA, data visualization, and a sophomore-level CURE with the MIT Computational Nanoscience ToolkitDate and timeTuesday, March 19, 2024; 12:00 - 1:00 PM ETPresenterDavid Strubbe,...
https://nanohub.org/events/details/2413
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Olusegun Odunayo Felix
https://nanohub.org/members/410227
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Chemistry and Materials with the Amsterdam Modeling Suite
Online Presentations | 19 Apr 2023 | Contributor(s):: Nicolas Onofrio
In this talk, I will give an overview of the Amsterdam Modeling Suite to perform atomistic simulations at various levels of theory.
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NAZMUL HASAN
https://nanohub.org/members/397468
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Ian Harreschou
https://nanohub.org/members/393937
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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.
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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
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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.
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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...
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Nongnuch Artrith
Dr. rer. nat. Nongnuch Artrith (http://nartrith.atomistic.net) is a Tenure-Track Assistant Professor in the Materials Chemistry and Catalysis group at the Debye Institute for Nanomaterials Science,...
https://nanohub.org/members/384244
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Cell Relax DFT
Tools | 10 Nov 2022 | Contributor(s):: Robert Joseph Appleton, Saswat Mishra, Kat Nykiel, Jason Wilkening, David Enrique Farache, Victoria Anne Tucker, Ching-Chien Chen, Chukwuma Ezenwata, Piyush Pathak, Alejandro Strachan
Cell relax dft with quantum espresso
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Density Functional Theory: Introduction and Applications
Online Presentations | 07 Nov 2022 | Contributor(s):: André Schleife
In this webinar, Dr. Schleife will briefly outline the fundamentals of DFT, and demonstrate how to use Quantum Espresso in nanoHUB to compute electronic structure, electronic densities of state, total energies, and bulk modulus for example materials.
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Introduction to DFT simulations in nanoHUB
Presentation Materials | 06 Oct 2022 | Contributor(s):: André Schleife
In this webinar, I will briefly outline the fundamentals of this technique, and demonstrate applications to compute total energies, bulk modulus, and electronic structure/densities of states using Nanohub.
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CHEM 870 Tutorial 6b: Binding Energy, DFT, and CO2 Capture II
Online Presentations | 04 Sep 2022 | Contributor(s):: Nicole Adelstein
The main goal of these activities is to calculate the binding energy of CO2 to linker molecules in metal organic frameworks (MOFs). CO2 is a greenhouse gas. One necessary component of combating climate change is removing CO2 from the atmosphere. We will use density functional theory (DFT)...
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Cai Daniel
https://nanohub.org/members/369066
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URE Experience - DFT Thermoelectric Calculations
Online Presentations | 15 Apr 2022 | Contributor(s):: Gustavo Javier
Gustavo discusses his experience in the 2015 NCN URE program and his work to develop a thermoelectric simulation for the nanoHBU tool DFT Material Properties Simulator . Gustavo Javier now teaches high school physics in the Los Angeles area.The DFT Material Properties Simulator can compute...