Interactive Modeling of Materials with DFT Using Quantum ESPRESSO within the MIT Atomic ScaleToolkit

2022.10.26 Enrique Guerrero, University of California, Merced
To run the MIT Atomic-Scale Modeling Toolkit see: nanohub.org/tools/ucb_compano
This video is part of the Back to School Webinar Series on Teaching found at nanohub.org/groups/chem/live_webinars
Table of contents available below.
Title: Interactive Modeling of Materials with Density Functional Theory Using the Quantum ESPRESSO Interface within the MIT Atomic Scale Modeling Toolkit
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. This module has been used to aid in teaching condensed matter physics and could be reasonably used as a pedagogical tool in a range of courses including density functional theory, materials physics, computational physics, or similar courses. The interface is built to be simple, allowing easy-to-follow instructions to be written for students to compute. We will study examples of computing the kinetic energy cutoff, structural relaxation, Young’s modulus, electronic band structure, and Raman spectroscopy of MoS2, Si, and C systems. The tool can be used to compute some physical properties of materials by atomic-scale modeling and data is displayed live or could be plotted externally.
The guide/handout for the example exercise can be found at nanohub.org/resources/36702
Table of Contents:
00:00 Quantum ESPRESSO with the MIT Atomic Scale Toolkit
01:13 Overview
01:45 Previously…
04:03 Resources for introduction to density functional theory
05:27 DFT with Quantum ESPRESSO
07:52 Example density functional theory computations for diamond silicon
08:27 MIT Stomic-Scale Modeling Toolkit
09:47 I. Introduction
11:56 II. Getting Started
14:07 III. Explore input and output interfaces
18:10 IV. Example: Silicon Wavefunction Kinetic Energy Cutoff
36:41 V. Example: Silicon Bulk Modulus
44:41 VI. Example: Silicon Density of States and Band Structure
53:12 VII. Example: Silicon Phonon Frequencies an Raman Intensities
61:42 Quantum Espresso Tutorials
62:06 Input File Description
This resource and related downloads can be found at: nanohub.org/resources/36650