-
Elastic Constants with DFT
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.
-
Modeling of P-N Junction Devices using Various Materials for Photovoltaic Applications Under Different Operating Environments
Online Presentations | 06 Jul 2023 | Contributor(s):: Sayan Roy
Photovoltaic devices are typically two-, three- or multi-layer junction devices which can generate carriers on exposure to photon radiation. There are several essential device-specific factors and parameters which are required for accurate modeling and simulation of such devices. In this talk,...
-
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.
-
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.
-
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...
-
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
-
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.
-
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.
-
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
-
3 min. Research Talk: Computational Catalysis - Creating a User-Friendly Tool for Research and Education
Online Presentations | 28 Jan 2019 | Contributor(s):: Kevin Greenman
Heterogeneous catalysis is used in a significant portion of production processes in the industrialized world, which makes maximizing the efficiency of catalysts a high priority. However, the immense number of candidates for new catalysts precludes the possibility of testing all of them by...
-
Computational Catalysis with Density Functional Theory
Presentation Materials | 08 Aug 2018 | Contributor(s):: Kevin Greenman, Peilin Liao
Heterogeneous catalysis is used in a significant portion of production processes in the industrialized world, which makes maximizing the efficiency of catalysts a high priority. However, the immense number of candidates for new catalysts precludes the possibility of testing all of them by...
-
Computational Catalysis with DFT
Tools | 01 Aug 2018 | Contributor(s):: Kevin Greenman, Peilin Liao
DFT tool for studying heterogeneous catalysis
-
Optimized Workflow for Electronic and Thermoelectric Properties
Tools | 14 Aug 2017 | Contributor(s):: Gustavo Javier, Austin Zadoks, David M Guzman, Alejandro Strachan
Uses Density Functional Theory (DFT) to extract electronic properties of materials and connects to the nanoHUB tool Landauer Transport Properties (LanTraP) for thermoelectric calculations.
-
High Throughput DFT Calculation Resources
Tools | 16 Jun 2017 | Contributor(s):: Austin Jacob Zadoks, Karthik Guda Vishnu, Sam Reeve, David M Guzman, Alejandro Strachan
Python functions / libraries / other resources useful for running High Throughput (query-based) DFT calculations on nanoHUB
-
Using DFT to Predict the Equilibrium Lattice Parameter and Bulk Modulus of Crystalline Materials
Teaching Materials | 22 Aug 2017 | Contributor(s):: André Schleife, Materials Science and Engineering at Illinois
This activity guides users through the use of DFT calculations with Quantum ESPRESSO in nanoHUB to calculate the total energy of a crystal structure. By varying the volume of the structure, and calculating the associated energies, the equilibirum structure can be found. Users are...
-
DFT Material Properties Simulator
Tools | 21 Jul 2015 | Contributor(s):: Gustavo Javier, Usama Kamran, David M Guzman, Alejandro Strachan, Peilin Liao, Robert Joseph Appleton
Compute electronic and mechanical properties of materials from DFT calculations with 1-Click
-
MSE 498 Lesson 7: DFT
Online Presentations | 16 Mar 2015 | Contributor(s):: Andrew Ferguson
This new course will give students hands-on experience with popular computational materials science and engineering software through a series of projects in: electronic structure calculation (e.g., VASP), molecular simulation (e.g., GROMACS), phase diagram modeling (e.g., Thermo-Calc), finite...
-
MSE 498 Lesson 8: DFT
Online Presentations | 16 Mar 2015 | Contributor(s):: Andrew Ferguson
This new course will give students hands-on experience with popular computational materials science and engineering software through a series of projects in: electronic structure calculation (e.g., VASP), molecular simulation (e.g., GROMACS), phase diagram modeling (e.g., Thermo-Calc), finite...
-
ECE 595E Lecture 24: Electronic Bandstructure Simulation Tools
Online Presentations | 19 Mar 2013 | Contributor(s):: Peter Bermel
Outline:Electronic bandstructure labBasic PrinciplesInput InterfaceExemplary OutputsDensity functional theory (DFT)DFT in Quantum ESPRESSO
-
Berkeley GW
Tools | 27 Sep 2009 | Contributor(s):: Alexander S McLeod, Peter Doak, Sahar Sharifzadeh, Jeffrey B. Neaton
This is an educational tool that illustrates the calculation of the electronic structure of materials using many-body perturbation theory within the GW approximation