Teaching Materials (1-13 of 13)

1. 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...

2. 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:...

3. CHEM 870 Tutorial 4: Basis Sets, Geometry Optimization, and Configuration Interaction

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

   The main goal of these activities is to see the effect of the choice of basis set has on molecular geometry and bond strength (the dissociation energy). Including configuration interaction (or coupled-clusters) also improves a basis set, so is also explored in these activities.

4. CHEM 870 Tutorial 5: Normal Modes and IR Spectroscopy

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

   The main goal of these activities is to calculate the infrared absorbance spectra of N2, O2, and CO2. CO2 is a green house gas, while the diatomics make up the majority of gases in our atmosphere. Much of this tutorial is taken from material and spectra (“Figure 2”) by Tom Shattuck at...

5. CHEM 870 Tutorials 1-5: Solution Sets

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

   These solution sets for the tutorials are available to qualified instructors/educators, please join the group Chemistry Instructors for access.

6. Retinal Isomerization

   Teaching Materials | 28 May 2021 | Contributor(s):: Christine M Aikens, George C. Schatz, Marcelo Carignano

   In this project you will use QC-Lab to examine the isomerization thermodynamics for a number of electronic structure methods and basis sets.

7. Molecular Modeling and Electronic Structure Calculations with QC-Lab

   Teaching Materials | 01 May 2017 | Contributor(s):: George C. Schatz, Baudilio Tejerina, Shelby Hatch, Jennifer Roden

   This is a purely computational project that is concerned with using the nanoHUB tool QC-Lab to create and optimize molecules, and to study their spectroscopic and structural properties. The molecules studied are generally small molecules of interest to atmospheric chemistry, however the tool...

8. ABINIT: First-Time User Guide

   Teaching Materials | 09 Jun 2009 | Contributor(s):: Benjamin P Haley

   This first-time user guide provides an introduction to using ABINIT on nanoHUB. We include a very brief summary of Density Functional Theory along with a tour of the Rappture interface. We discuss the default simulation (what happens if you don't change any inputs, and just hit...

9. Computational Nanoscience, Lecture 20: Quantum Monte Carlo, part I

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   Teaching Materials | 15 May 2008 | Contributor(s):: Elif Ertekin, Jeffrey C Grossman

   This lecture provides and introduction to Quantum Monte Carlo methods. We review the concept of electron correlation and introduce Variational Monte Carlo methods as an approach to going beyond the mean field approximation. We describe briefly the Slater-Jastrow expansion of the wavefunction, and...

10. Computational Nanoscience, Lecture 21: Quantum Monte Carlo, part II

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    Teaching Materials | 15 May 2008 | Contributor(s):: Jeffrey C Grossman, Elif Ertekin

    This is our second lecture in a series on Quantum Monte Carlo methods. We describe the Diffusion Monte Carlo approach here, in which the approximation to the solution is not restricted by choice of a functional form for the wavefunction. The DMC approach is explained, and the fixed node...

11. Computational Nanoscience, Pop-Quiz

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    Teaching Materials | 15 May 2008 | Contributor(s):: Elif Ertekin, Jeffrey C Grossman

    This quiz summarizes the most important concepts which have covered in class so far related to Molecular Dynamics, Classical Monte Carlo Methods, and Quantum Mechanical Methods.University of California, Berkeley

12. Computational Nanoscience, Pop-Quiz Solutions

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    Teaching Materials | 15 May 2008 | Contributor(s):: Elif Ertekin, Jeffrey C Grossman

    The solutions to the pop-quiz are given in this handout.University of California, Berkeley

13. Computational Nanoscience, Lecture 4: Geometry Optimization and Seeing What You're Doing

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    Teaching Materials | 13 Feb 2008 | Contributor(s):: Jeffrey C Grossman, Elif Ertekin

    In this lecture, we discuss various methods for finding the ground state structure of a given system by minimizing its energy. Derivative and non-derivative methods are discussed, as well as the importance of the starting guess and how to find or generate good initial structures. We also briefly...