DFT with SIESTA, Data Visualization, and Sophomore-level CURE Using MIT Atomic-Scale Modeling Toolkit

Explore a comprehensive lecture on utilizing the MIT Atomic-Scale Modeling Toolkit for undergraduate physics education. Learn about implementing density-functional theory (DFT) with SIESTA, data visualization techniques, and a Course-based Undergraduate Research Experience (CURE) for sophomore-level students. Discover how to teach concepts of quantum confinement and 2D materials through hands-on research projects involving heterojunctions. Gain insights into effective visualization methods, including isosurfaces and envelope functions, and understand how to apply these tools in both introductory and advanced physics courses. Follow along with practical examples, student feedback, and a live demonstration of the toolkit's capabilities in modeling atomic-scale phenomena and analyzing bandstructures.

DFT with SIESTA, Data Visualization, and a Sophomore-level CURE with the MIT Atomic-Scale Modeling Toolkit
PHYS 10: Introductory Physics III aka Modern Physics
Course-based Undergraduate Research Experience CURE
2D materials: atomically thin crystals, periodic in 2D
Your research mission: quantum well structures in 2D materials
nanoHUB and the MIT Atomic-Scale Modeling Toolkit
SIESTA interface
CURE on heterojunctions
Visualization concept: isosurfaces, or in 2D isolines contours
Question: which point has the largest absolute value of the wavefunction?
Math/physics concept: envelope function
From the square well model to quantum dots
From the square well model to quantum dots
An example: a molecule between pieces of gold, "molecular electronics"
Warm up: envelope functions in a system of square wells
Common benchmark calculation: MoS2 / MoTe2 system
Some of my sketches from a solution in the 2022 edition
Example calculation: WTe2 / WSe2 system
Example calculation: WTe2 / WSe2 system
Exploring some other features: bandstructure
Improvements from 2022 to 2023
Student feedback in post-survey
Conclusions
Demo