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

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#Science #Physics #Quantum Mechanics #Quantum Chemistry #Density Functional Theory #Data Science #Data Visualization #Materials Science #2D Materials #Engineering #Nanotechnology #nanoHUB
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DFT with SIESTA, Data Visualization, and a Sophomore-level CURE with the MIT Atomic-Scale Modeling Toolkit