
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.

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

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 AtomicScale Modeling Toolkit with interactive examples. We will review the basics of density functional theory and then focus on the tool’s capabilities.

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 Coursebased Undergraduate Research Experience (CURE) with the MIT...

Nongnuch Artrith
Dr. rer. nat. Nongnuch Artrith (http://nartrith.atomistic.net) is a TenureTrack Assistant Professor in the Materials Chemistry and Catalysis group at the Debye Institute for Nanomaterials Science,...
https://nanohub.org/members/384244

Cell Relax DFT
10 Nov 2022   Contributor(s):: Robert Joseph Appleton, Saswat Mishra, Kat Nykiel, Jason Wilkening, David Enrique Farache, Victoria Anne Tucker, ChingChien Chen, Chukwuma Ezenwata, Piyush Pathak, Alejandro Strachan
Cell relax dft with quantum espresso

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.

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.

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)...

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...

Ali lashani zand
https://nanohub.org/members/352618

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.

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)...

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...

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 handson NetDebugger tutorial involving PyTorch, RDKit, and polymer data

Mark Schofield
B.S. Chemistry & Biochemistry, University of Massachusetts at AmherstPh.D. Inorganic Chemistry, Massachusetts Institute of TechnologyPostdoc University of Chicago
https://nanohub.org/members/337993

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 Octopuscalculated band structure for a given material and...

Debugging Neural Networks
07 Aug 2021   Contributor(s):: Rishi P Gurnani
Debug common errors in neural networks.

MLaided Highthroughput screening for Novel Oxide Perovskite Discovery
15 Jul 2021   Contributor(s):: Anjana Talapatra
MLbased tool to discover novel oxide perovskites with wide band gaps

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 metalferroelectricmetal (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...