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Orthogonalized Linear Combination of Atomic Orbitals
24 Oct 2024 | Contributor(s):: Paul Rulis
Density functional theory program for calculating electronic structures of solids using local orbitals.
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Electronic Structure Theory
Online Presentations | 30 Nov 2023 | Contributor(s):: Adam Wasserman
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Quantum Science at Purdue Undergraduate Workshop
Workshops | 29 Nov 2023 | Contributor(s):: Michael Earl Reppert (organizer), Valentin Walther (organizer), Hadiseh Alaeian (organizer), Qi-Yu (Grace) Liang (organizer)
Topics for this year's workshop include:Electronic Structure, Quantum Computing and Quantum Information, Quantum Dynamics and Open Quantum Systems, Quantum Optics, & Quantum Materials.
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Interactive Modeling of Materials with Density Functional Theory Using the Quantum ESPRESSO Interface within the MIT Atomic Scale Modeling Toolkit
Online Presentations | 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
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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2D Material Carrier Concentration Lab
Tools | 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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Chemical and Physical Properties of Endohedrally Doped Nanodiamonds
Teaching Materials | 09 Nov 2022 | Contributor(s):: Tomekia Simeon
The semiempirical electronic structure Parametric Method 3 (PM3) at the nanoHUB.org website is introduced to the student in this assignment. In particular, this semiempirical method is applied to study dopant semiconductor materials intercalated in two types of nanodiamond (ND) complexes:...
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Density Functional Theory: Introduction and Applications
Online Presentations | 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.
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Teaching Electronic Structure Methods in Chemistry Using Simulation Tools in nanoHUB
Online Presentations | 13 Oct 2022 | Contributor(s):: Nicole Adelstein
Participants will get hands-on practice with lessons on Hartree-Fock and basis sets using the nanoHUB tool ORCA and the opportunity to ask questions about teaching with nanoHUB.
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Introduction to DFT simulations in nanoHUB
Presentation Materials | 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.
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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 11: Summary of Ab-initio Computational Chemistry
Online Presentations | 04 Sep 2022 | 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 10: Infrared and Raman Spectrocopy
Online Presentations | 04 Sep 2022 | Contributor(s):: Nicole Adelstein
This lecture begins with a review of DFT covered in an earlier lecture
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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 04: The Secular Equation
Online Presentations | 25 Feb 2022 | 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: Computational Methods in Chemistry - Electronic Structure
Courses | 20 Dec 2021 | Contributor(s):: Nicole Adelstein
Computational Methods in Chemistry is a course that introduces the theory and practice (skills) necessary to perform electronic structure calculations.
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CHEM 870 Lecture 01: Introduction and Variational Method Review
Online Presentations | 20 Dec 2021 | Contributor(s):: Nicole Adelstein