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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.
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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...
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A Condensed Matter Physics class and a Course-Based Undergraduate Research Experience (CURE) with the MIT Atomic-Scale Modeling Toolkit
07 Nov 2022 | | Contributor(s):: David Strubbe
In this presentation, Dr. Strubbe will discuss how he has been using the MIT Atomic-Scale Modeling Toolkit as a part of his undergraduate and graduate class on condensed matter physics. In discussion sections, simulations are performed to illustrate concepts like covalent bonding,...
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ABACUS Bandstructure Models (Spring 2022)
05 May 2022 | | Contributor(s):: Gerhard Klimeck
In the third session, Dr. Klimeck will give a brief overview of ABACUS and demonstrate several bandstructure tools. With these, students can explore the Standard Periodic Potential aka Kronig-Penney model as well as bandstructure formation by transmission through finite barriers....
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How do you find the band gap size in MIT atomic modeling tool kit?
Closed | Responses: 4
https://nanohub.org/answers/question/2553
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Apr 27 2022
nanoHUB Recitation Series for Semiconductor Education and Workforce Development: Bandstructure Models
Abstract: In the third session, Dr. Gerhard Klimeck will give a brief overview of ABACUS and demonstrate several bandstructure tools. With these, students can explore the Standard Periodic...
https://nanohub.org/events/details/2172
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ABACUS Bandstructure Models (Winter 2021)
21 Dec 2021 | | Contributor(s):: Gerhard Klimeck
In the third session, Dr. Klimeck will give a brief overview of ABACUS and demonstrate several bandstructure tools. With these, students can explore the Standard Periodic Potential aka Kronig-Penney model as well as bandstructure formation by transmission through finite barriers...
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Dec 16 2021
nanoHUB Recitation Series for Semiconductor Education: Bandstructure Models
Series Information: Recent economic needs have re-kindled national and global interest in semiconductor devices and created an urgent need for more semiconductor device engineers and...
https://nanohub.org/events/details/2115
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Dec 01 2021
nanoHUB Online Recitation Series for Semiconductor Education: ABACUS Overview and Crystal Structures
Series Information: Recent economic needs have re-kindled national and global interest in semiconductor devices and created an urgent need for more semiconductor device engineers and...
https://nanohub.org/events/details/2112
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Jerome Rodriquez Halsell
https://nanohub.org/members/339240
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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...
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MIT Atomic-Scale Modeling Toolkit
15 Jan 2008 | | Contributor(s):: daniel richards, Elif Ertekin, Jeffrey C Grossman, David Strubbe, Justin Riley, Enrique Guerrero
Tools for Atomic-Scale Modeling
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ME 697R Lecture 5.2: First Principles Method - Electronic Structure of Solids
10 Sep 2019 | | Contributor(s):: Xiulin Ruan
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AQME Advancing Quantum Mechanics for Engineers
Introduction to Advancing Quantum Mechanics for Engineers and Physicists
“Advancing Quantum Mechanics for Engineers” (AQME) toolbox is an assemblage of individually authored tools...
https://nanohub.org/wiki/aqme2
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Why the dielectric band dominates at low frequencies unlike the air band dominates at high frequencies in photonic crystal fiber band diagram??
Closed | Responses: 0
https://nanohub.org/answers/question/2172
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Bandstructure Effects in Nano Devices With NEMO: from Basic Physics to Real Devices and to Global Impact on nanoHUB.org
08 Mar 2019 | | Contributor(s):: Gerhard Klimeck
This presentation will intuitively describe how bandstructure is modified at the nanometer scale and what some of the consequences are on the device performance.
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MSEN 201 Lecture 16.3: Electrical Properties - Electronic Bands in Metals, Semiconductors, Insulators
13 Feb 2019 | | Contributor(s):: Patrick J Shamberger
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MSEN 201 Lecture 16.4: Electrical Properties - Electronic Band Structure
13 Feb 2019 | | Contributor(s):: Patrick J Shamberger
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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...
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Electronic Structure and Transport Properties of Graphene on Hexagonal Boron Nitride
06 Dec 2018 | | Contributor(s):: Shukai Yao, Luis Regalado Bermejo, Alejandro Strachan
Graphene is a zero-bandgap conductor with high carrier mobility. It is desired to search for an opening of band structure of graphene such that this kind of material can be applied in electronic devices. Depositing hexagonal Boron Nitride (h-BN) opens a bandgap in the band structure of...