-
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
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,...
-
Error encountered when attempting to run MIT DFT modelling toolkit
Q&A|Closed | Responses: 0
https://nanohub.org/answers/question/2651
-
How to convert Quantum Espresso's cp.x output (e.g. XXX.cel and XXX.pos) to a .xyz (or any format compatible to VMD) file format
Q&A|Closed | Responses: 2
I've trying to convert atomic positions of eight water molecules (H2O.pos) to a .xyz format in order to calculate its radial distribution function using VMD, but it seems that H2O.cel and...
https://nanohub.org/answers/question/2647
-
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 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
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
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
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.
-
Oct 12 2022
A condensed matter physics class and a Course-based Undergraduate Research Experience (CURE) with the MIT Atomic-Scale Modeling Toolkit
A condensed matter physics class and a Course-based Undergraduate Research Experience (CURE) with the MIT Atomic-Scale Modeling ToolkitDate and TimeOctober 12, 2022; 12:00 - 1:00 PM...
https://nanohub.org/events/details/2235
-
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.
-
MIT Atomic-Scale Modeling Toolkit
15 Jan 2008 | | Contributor(s):: David A Strubbe, Enrique Guerrero, daniel richards, Elif Ertekin, Jeffrey C Grossman, Justin Riley
Tools for Atomic-Scale Modeling
-
Kat Nykiel
Kat Nykiel is a PhD candidate at Purdue University, currently working under the guidance of Dr. Alejandro Strachan. Her research is primarily focused on high-throughput density functional theory,...
https://nanohub.org/members/288810
-
3 min. Research Talk: Computational Catalysis - Creating a User-Friendly Tool for Research and Education
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
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
01 Aug 2018 | | Contributor(s):: Kevin Greenman, Peilin Liao
DFT tool for studying heterogeneous catalysis
-
Optimized Workflow for Electronic and Thermoelectric Properties
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.
-
Adedapo Sunday Adeyinka
Adedapo Adeyinka is a Lecturer at the Department of Chemical Sciences, University of Johannesburg. He completed his PhD at the University of Pretoria and spent two years conducting Postdoctoral...
https://nanohub.org/members/197673
-
irreducible raman tensors
Q&A|Closed | Responses: 0
Hi everyone,
I have carried on a Raman calculation on some wurzite structure and I was able to predict all the physical paramaters ( phonon frequencies, dielctric...
https://nanohub.org/answers/question/2020