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
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
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Can someone please explain to me the concept of density of states bottleneck.
DFT Material Properties Simulator
21 Jul 2015 | | Contributor(s):: Gustavo Javier, Usama Kamran, David M Guzman, Alejandro Strachan, Peilin Liao
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
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
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.
Discussion Session 1 (Lectures 1a, 1b and 2)
08 Sep 2010 | | Contributor(s):: Supriyo Datta
Lecture 2: Quantum of Conductance: Resistance and uncertainty
08 Sep 2010 |
Local density of states
09 Apr 2010 | | Contributor(s):: Saumitra Raj Mehrotra, Gerhard Klimeck
The concept of general density of states (DOS) in devices is, by definition, spatially invariant. However, in the case of inhomogeneous materials or in quantum confined structures, the density of states can be resolved in space. This is known as local density of states, or LDOS. …
Nanoelectronic Modeling Lecture 24: NEMO1D - Incoherent Scattering
02 Mar 2010 | | Contributor(s):: Gerhard Klimeck
Incoherent processes due to phonons, interface roughness and disorder had been suspected to be the primary source of the valley current of resonant tunneling diodes (RTDs) at the beginning of the NEMO1D project in 1994. The modeling tool NEMO was created at Texas Instruments to fundamentally...
ECE 656 Lecture 4: Density of States - Density of Modes
10 Sep 2009 | | Contributor(s):: Mark Lundstrom
Outline:Density of states Example: graphene Density of modes Example: graphene Summary