Resources (1-20 of 116)

1. Density Functional Theory and its Applications in Photovoltaic Research

   Teaching Materials | 14 Oct 2024 | Contributor(s):: Said Laaroua

   This paper outlines the mathematical structure of DFT, including the Kohn-Sham formalism, and discusses its critical role in advancing photovoltaics. Applications in materials like perovskites and organic photovoltaics are explored in detail, showcasing how DFT enables band gap engineering and...

2. 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...

3. 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!

4. 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...

5. 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.

6. 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.

7. 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.

8. 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.

9. 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...

10. 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, Rushik Desai, Alejandro Strachan

    Cell relax dft with quantum espresso

11. 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.

12. 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.

13. 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)...

14. 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...

15. CHEM 870: Computational Methods in Chemistry - Electronic Structure

    Courses | 20 Dec 2021 | Contributor(s):: Nicole Adelstein

    Computational Methods in Chemistry is a course that introduces the theory and practice (skills) necessary to perform electronic structure calculations.

16. CHEM 870 Tutorial 6a: Binding Energy, DFT, and CO2 Capture I

    Online Presentations | 20 Dec 2021 | 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)...

17. A Machine Learning Aided Hierarchical Screening Strategy for Materials Discovery

    Online Presentations | 09 Sep 2021 | Contributor(s):: Anjana Talapatra

    In this tutorial, we illustrate this approach using the example of wide band gap oxide perovskites. We will sequentially search a very large domain space of single and double oxide perovskites to identify candidates that are likely to be formable, thermodynamically stable, exhibit insulator...

18. Debugging Neural Networks

    Online Presentations | 09 Sep 2021 | Contributor(s):: Rishi P Gurnani

    The presentation will start with an overview of deep learning theory to motivate the logic in NetDebugger and end with a hands-on NetDebugger tutorial involving PyTorch, RDKit, and polymer data

19. OctopusPY: Tool for Calculating Effective Mass from Octopus DFT Bandstructures

    Downloads | 16 Aug 2021 | Contributor(s):: Olivia M. Pavlic, Austin D. Fatt, Gregory T. Forcherio, Timothy A. Morgan, Jonathan Schuster

    OctopusPY is a Python package supporting manipulation and analytic processing of electronic band structure data generated by the density functional theory (DFT) software Octopus. In particular, this package imports Octopus-calculated band structure for a given material and...

20. Debugging Neural Networks

    Tools | 07 Aug 2021 | Contributor(s):: Rishi P Gurnani

    Debug common errors in neural networks.