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 handout that is presented in this presentation can be found here: A Guide to the MIT Atomic Scale Modeling Toolkit for nanoHUB.org.

This presentation is part 2, part 1 can be viewed here: A Condensed Matter Physics class and a Course-Based Undergraduate Research Experience (CURE) with the MIT Atomic-Scale Modeling Toolkit, and part 3 can be viewed here: Teaching and Learning with the MIT Atomic Scale Modeling Toolkit's Classical and Quantum Atomic Modeling Applications.

Dr. Enrique Guerrero is a developer of the MIT Atomic Scale Modeling Toolkit since 2021 and has an expertise in computational physics. He received his B.S. in Physics with a focus on Astronomy at Humboldt State University (now Cal Poly Humboldt) in 2015 and earned his Physics M.S. and Ph.D. the University of California, Merced in 2022. His work on applying mixed computational methods to study the 2D material MoS2 and the amorphous material a-Si is scheduled to be released February 2023. This work uses classical Monte Carlo methods and first principles density functional theory methods that underly the MIT Atomic-ScaleModeling Toolkit’s ESPRESSO module. Dr. Guerrero has recently focused on pedagogy and is currently searching for a physics faculty position.

Network for Computational Nanotechnology

Researchers should cite this work as follows:

• Enrique Guerrero (2022), "Interactive Modeling of Materials with Density Functional Theory Using the Quantum ESPRESSO Interface within the MIT Atomic Scale Modeling Toolkit," https://nanohub.org/resources/36650.

  BibTex | EndNote

1. band structure
2. chemistry
3. computational chemistry
4. computational science/engineering
5. density functional theory (DFT)
6. density of states
7. electronic structure
8. kinetic energy
9. material properties
10. materials science
11. MIT Atomic-Scale Modeling Toolkit
12. nanodiamond
13. Quantum ESPRESSO
14. Raman Spectroscopy
15. Yong's modulus