-
ECE 606 L9.1: Constant Energy Surfaces
20 Jul 2023 | | Contributor(s):: Gerhard Klimeck
-
ECE 606 L9.2: Density of States
20 Jul 2023 | | Contributor(s):: Gerhard Klimeck
-
ECE 606 L10.3: Bandstructure - Density of States Effective Mass
20 Jul 2023 | | Contributor(s):: Gerhard Klimeck
-
ECE 606 L12.3: Intrinsic Carrier Concentration
20 Jul 2023 | | Contributor(s):: Gerhard Klimeck
-
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...
-
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.
-
Fundamentals of Current Flow
30 Jan 2022 | | Contributor(s):: Supriyo Datta
Everyone is familiar with the amazing performance of a modern smartphone, powered by a billion-plus nanotransistors, each having an active region that is barely a few hundred atoms long. The same amazing technology has also led to a deeper understanding of the nature of current flow and heat...
-
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...
-
Learning Module: Band Structure for Pure and Doped Silicon
10 Dec 2018 | | Contributor(s):: Peilin Liao
In this lab, students will learn to perform online density functional theory (DFT) simulations to compute band structures and density of states (DOS) for pure and doped Si using the DFT Material Properties Simulator available on nanoHUB. The students will work with crystalline pure and doped...
-
Computational Catalysis with DFT
01 Aug 2018 | | Contributor(s):: Kevin Greenman, Peilin Liao
DFT tool for studying heterogeneous catalysis
-
Using DFT to Simulate the Band Structure and Density of States of Crystalline Materials
23 Aug 2017 | | Contributor(s):: André Schleife, Materials Science and Engineering at Illinois
In this activity, DFT is used to simulate the band structure and density of states of several crystalline semiconductors. Users are instructed in how to use the Bilbao Crystallographic Server to select a path through the Brillouin zone for each structure. This activity is adapted from an...
-
Density of states bottleneck
Q&A|Closed | Responses: 0
Can someone please explain to me the concept of density of states bottleneck.
Thank you
https://nanohub.org/answers/question/1908
-
DFT Material Properties Simulator
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
-
ECE 606 Lecture 5: Density of States
27 Sep 2012 | | Contributor(s):: Gerhard Klimeck
-
Carrier Concentration
13 Jun 2012 | | Contributor(s):: Stephanie Michelle Sanchez, Ivan Santos, Stella Quinones
Calculate the carrier concentration for a semiconductor material as a function of doping and temperature.
-
ECE 656 Lecture 41: Transport in a Nutshell
20 Dec 2011 | | Contributor(s):: Mark Lundstrom
-
TRANSpull: computes pulling coupled to transport properties of single molecules.
27 Jul 2011 | | Contributor(s):: Jason Hutcheson, Ignacio Franco, Renaud Nicolas, Marcelo Carignano, Mark Ratner, George C. Schatz
Calculates the electronic transport properties of single molecules as they are mechanically elongated.
-
ECE 656 Lecture 3: Density of States
29 Aug 2011 | | Contributor(s):: Mark Lundstrom
Outline:Density of statesExample: grapheneDiscussionSummary
-
Lecture 10: Case study-Near-equilibrium Transport in Graphene
19 Aug 2011 | | Contributor(s):: Mark Lundstrom
Near-equilibrium transport in graphene as an example of how to apply the concepts in lectures 1-8.