All Categories (1-20 of 56)

1. 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.

2. 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...

3. 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

4. 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:...

5. 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.

6. 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.

7. 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.

8. CHEM 870 Lecture 08: Configuration Interaction

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

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

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

10. CHEM 870 Lecture 07: Gaussian Basis Sets

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

11. 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

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

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

13. CHEM 870 Lecture 04: The Secular Equation

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

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

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

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

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

16. 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.

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

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

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

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

19. CHEM 870 Lecture 09: Vibrational Modes

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

20. Cadmium Selenide Synthesis, Characterization and Modeling

    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...