In this webinar, Dr. Guerrero will present practical, live demonstrations of the various classical and quantum mechanical simulation modules within the MIT Atomic-Scale Modeling Toolkit. We will perform molecular dynamics computations using LAMMPS, simple Monte Carlo simulations including the Ising model, and run quantum chemistry and density functional theory computations. As a finale to Dr. Guerrero’s previous lecture in the nanoHUB Back to School series, we will compute the phonons and Raman spectra using density functional perturbation theory. This workshop will provide a pathway to implementing the toolkit in a variety of classrooms, including computational chemistry, materials physics, solid state physics, or statistical physics. We will focus on the practical use of the tool rather than the underlying physics and math. This will allow us to spend time using a broad range of modules, and familiarize ourselves with the tools' range of capabilities.

This presentation is part 3, 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 2 can be viewed here: Interactive Modeling of Materials with Density Functional Theory Using the Quantum ESPRESSO Interface within the MIT Atomic Scale Modeling Toolkit.

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), "Teaching and Learning with the MIT Atomic Scale Modeling Toolkit's Classical and Quantum Atomic Modeling Applications," https://nanohub.org/resources/36752.

  BibTex | EndNote

1. carbon nanomaterials
2. carbon nanotubes
3. chemistry
4. computational chemistry
5. computational science/engineering
6. density functional theory (DFT)
7. dfft
8. ising model
9. LAMMPS
10. Lennard-Jones
11. material properties
12. materials science
13. MIT Atomic-Scale Modeling Toolkit
14. molecular dynamics (MD)
15. Monte Carlo
16. phonons
17. quantum chemistry
18. Quantum ESPRESSO
19. Raman Spectroscopy
20. Young’s modulus