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2D Material Carrier Concentration Lab
15 Nov 2022 | Contributor(s):: Jing Guo, Ning Yang
Simulate density of states, carrier statistics, and carrier concentrations in two-dimensional semiconductors and graphene
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is there a way to calculate electronic structure of highly mismatched semiconductor alloys ?
Q&A|Closed | Responses: 0
how one can perform electronic structure calculations of familly of highly mismatched semiconductor alloys for some given composition proportion?
https://nanohub.org/answers/question/1485
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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...
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ab initio simulations with ORCA
Tools | 28 Jul 2015 | Contributor(s):: nicolas onofrio, Alejandro Strachan
ab initio and density functional theory calculations dedicated to molecular systems
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ABINIT
Tools | 13 May 2004 | Contributor(s):: Amritanshu Palaria, Xufeng Wang, Benjamin P Haley, Matteo Mannino, Gerhard Klimeck
Run the community code ABINIT for electronic structure calculations under density functional theory through a convenient graphical user interface
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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
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Berkeley XAS
Tools | 13 Jun 2011 | Contributor(s):: Benjamin Han, Andrew Taber, Keith Gilmore, David Prendergast
Calculate core level x-ray absorption spectra for molecules and crystals
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Binding and electronic structure of Si with density functional theory
Teaching Materials | 12 Jul 2019 | Contributor(s):: David M Guzman, Alejandro Strachan
In this tutorial you will use density functional theory to explore:Binding energy of crystalline siliconElectronic structure, development of its band structureExplore the development of the bandgap
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Bismide Semiconductors: Revolutionising Telecom Lasers
Papers | 19 Oct 2015 | Contributor(s):: Muhammad Usman, Christopher A Broderick, Eoin P O\'reilly
Today’s telecomm lasers are plagued with Auger-related losses, which significantly reduce their efficiency and make device cooling essential. We are proposing a radical change in the laser technology by developing a new class of materials, bismide semiconductors. These novel nanomaterials...
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Bryan M. Wong
Prof. Bryan M. Wong is a full professor in the Materials Science & Engineering Program and a Cooperating Faculty Member in the Department of Chemistry, Department of Physics & Astronomy, and...
https://nanohub.org/members/83576
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Cadmium Selenide Synthesis, Characterization and Modeling
Teaching Materials | 22 Oct 2021 | Contributor(s):: Shelby Hatch, Evan R. Trivedi, Baudilio Tejerina, George C. Schatz
This is a combined experiment/computational lab in which cadmium selenide quantum dot nanoparticles are synthesized, their spectra are studied, and the results are modeling using the CNDO/INDO semiempirical electronic structure code. Synthesis and Size Dependent Properties of CdSe Quantum...
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CHEM 870 Lecture 01: Introduction and Variational Method Review
Online Presentations | 20 Dec 2021 | Contributor(s):: Nicole Adelstein
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CHEM 870 Lecture 02: Hartree-Fock Continued, Slater Determinants
Online Presentations | 11 Feb 2022 | Contributor(s):: Nicole Adelstein
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CHEM 870 Lecture 03: Hartree-Fock and Electron Correlation
Online Presentations | 11 Feb 2022 | Contributor(s):: Nicole Adelstein
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CHEM 870 Lecture 04: The Secular Equation
Online Presentations | 25 Feb 2022 | Contributor(s):: Nicole Adelstein
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CHEM 870 Lecture 05: Open Shell, Restricted vs unrestricted using Gaussian
Online Presentations | 28 Jul 2022 | Contributor(s):: Nicole Adelstein
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CHEM 870 Lecture 06: Exchange Energy and the Fermi Hole
Online Presentations | 20 Dec 2021 | Contributor(s):: Nicole Adelstein
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CHEM 870 Lecture 07: Gaussian Basis Sets
Online Presentations | 04 Sep 2022 | Contributor(s):: Nicole Adelstein
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CHEM 870 Lecture 08: Configuration Interaction
Online Presentations | 07 Sep 2022 | Contributor(s):: Nicole Adelstein
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CHEM 870 Lecture 09: Vibrational Modes
Online Presentations | 20 Dec 2021 | Contributor(s):: Nicole Adelstein