Tags: density functional theory (DFT)

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

    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.

  2. 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

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

    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.

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

    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...

  5. 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

  6. Cell Relax DFT

    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

  7. Density Functional Theory: Introduction and Applications

    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.

  8. Introduction to DFT simulations in nanoHUB

    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.

  9. CHEM 870 Tutorial 6b: Binding Energy, DFT, and CO2 Capture II

    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)...

  10. URE Experience - DFT Thermoelectric Calculations

    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...

  11. Ali lashani zand

    https://nanohub.org/members/352618

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

    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.

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

    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)...

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

    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...

  15. Debugging Neural Networks

    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

  16. Mark Schofield

    B.S. Chemistry & Biochemistry, University of Massachusetts at AmherstPh.D. Inorganic Chemistry, Massachusetts Institute of TechnologyPost-doc University of Chicago

    https://nanohub.org/members/337993

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

    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...

  18. Debugging Neural Networks

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

    Debug common errors in neural networks.

  19. ML-aided High-throughput screening for Novel Oxide Perovskite Discovery

    15 Jul 2021 | | Contributor(s):: Anjana Talapatra

    ML-based tool to discover novel oxide perovskites with wide band gaps

  20. IWCN 2021: Quantum Transport Simulation on 2D Ferroelectric Tunnel Junctions

    15 Jul 2021 | | Contributor(s):: Eunyeong Yang, Jiwon Chang

    In this work, we consider a simple asymmetric structure of metal-ferroelectric-metal (MFM) FTJs with two different ferroelectric materials, Hf0.5Zr0.5O2(HZO) and CuInP2S6(CIPS), respectively. To investigate the performance of FTJs theoretically, we first explore complex band structures of HZO...