Tags: electronic structure

Resources (1-20 of 46)

  1. Electronic Structure Theory

    30 Nov 2023 | | Contributor(s):: Adam Wasserman

  2. Quantum Science at Purdue Undergraduate Workshop

    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.

  3. 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.

  4. 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...

  5. 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

  6. Chemical and Physical Properties of Endohedrally Doped Nanodiamonds

    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:...

  7. Density Functional Theory: Introduction and Applications

    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.

  8. Teaching Electronic Structure Methods in Chemistry Using Simulation Tools in nanoHUB

    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.

  9. 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.

  10. CHEM 870 Lecture 08: Configuration Interaction

    07 Sep 2022 | | Contributor(s):: Nicole Adelstein

  11. CHEM 870 Lecture 11: Summary of Ab-initio Computational Chemistry

    04 Sep 2022 | | Contributor(s):: Nicole Adelstein

  12. CHEM 870 Lecture 07: Gaussian Basis Sets

    04 Sep 2022 | | Contributor(s):: Nicole Adelstein

  13. CHEM 870 Lecture 10: Infrared and Raman Spectrocopy

    04 Sep 2022 | | Contributor(s):: Nicole Adelstein

    This lecture begins with a review of DFT covered in an earlier lecture

  14. CHEM 870 Lecture 05: Open Shell, Restricted vs unrestricted using Gaussian

    28 Jul 2022 | | Contributor(s):: Nicole Adelstein

  15. CHEM 870 Lecture 04: The Secular Equation

    25 Feb 2022 | | Contributor(s):: Nicole Adelstein

  16. CHEM 870 Lecture 02: Hartree-Fock Continued, Slater Determinants

    11 Feb 2022 | | Contributor(s):: Nicole Adelstein

  17. CHEM 870 Lecture 03: Hartree-Fock and Electron Correlation

    11 Feb 2022 | | Contributor(s):: Nicole Adelstein

  18. CHEM 870: Computational Methods in Chemistry - Electronic Structure

    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.

  19. CHEM 870 Lecture 01: Introduction and Variational Method Review

    20 Dec 2021 | | Contributor(s):: Nicole Adelstein

  20. CHEM 870 Lecture 06: Exchange Energy and the Fermi Hole

    20 Dec 2021 | | Contributor(s):: Nicole Adelstein