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DFT with SIESTA, Data Visualization, and Sophomore-level CURE Using MIT Atomic-Scale Modeling Toolkit
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- 1 DFT with SIESTA, Data Visualization, and a Sophomore-level CURE with the MIT Atomic-Scale Modeling Toolkit
- 2 PHYS 10: Introductory Physics III aka Modern Physics
- 3 Course-based Undergraduate Research Experience CURE
- 4 2D materials: atomically thin crystals, periodic in 2D
- 5 Your research mission: quantum well structures in 2D materials
- 6 nanoHUB and the MIT Atomic-Scale Modeling Toolkit
- 7 SIESTA interface
- 8 CURE on heterojunctions
- 9 Visualization concept: isosurfaces, or in 2D isolines contours
- 10 Question: which point has the largest absolute value of the wavefunction?
- 11 Math/physics concept: envelope function
- 12 From the square well model to quantum dots
- 13 From the square well model to quantum dots
- 14 An example: a molecule between pieces of gold, "molecular electronics"
- 15 Warm up: envelope functions in a system of square wells
- 16 Common benchmark calculation: MoS2 / MoTe2 system
- 17 Some of my sketches from a solution in the 2022 edition
- 18 Example calculation: WTe2 / WSe2 system
- 19 Example calculation: WTe2 / WSe2 system
- 20 Exploring some other features: bandstructure
- 21 Improvements from 2022 to 2023
- 22 Student feedback in post-survey
- 23 Conclusions
- 24 Demo
