DFT with SIESTA, Data Visualization, and a Sophomore-level CURE with the MIT Atomic-Scale Toolkit скачать в хорошем качестве

DFT with SIESTA, Data Visualization, and a Sophomore-level CURE with the MIT Atomic-Scale Toolkit

2024.03.19 David Strubbe, University of California, Merced Full Title: DFT with SIESTA, Data Visualization, and a Sophomore-level CURE with the MIT Atomic-Scale Modeling Toolkit The MIT Atomic-Scale Modeling Toolkit is on nanoHUB at: https://nanohub.org/tools/ucb_compnano In this presentation, Dr. Strubbe discusses how he has been using the MIT Atomic-Scale Modeling Toolkit (which he co-developed) for a sophomore-level modern-physics class as well as an undergraduate/graduate condensed-matter physics class. He will focus on use of the density-functional theory (DFT) code SIESTA and visualization code XCrySDen, for calculations of structure, density, and wavefunctions, and visualization of these quantities as well as of Brillouin zones and Fermi surfaces. He uses the toolkit for a Course-based Undergraduate Research Experience (CURE) in modern physics to illustrate ideas of the particle-in-a-box model via heterojunctions of 2D materials. The students generate new data about heterojunctions, assessing quantum confinement of wavefunctions and their potential suitability for quantum well optoelectronic devices. Table of Contents: 00:00 DFT with SIESTA, Data Visualization, and a Sophomore-level CURE with the MIT Atomic-Scale Modeling Toolkit 01:32 PHYS 10: Introductory Physics III aka Modern Physics 03:37 Course-based Undergraduate Research Experience (CURE) 08:05 2D materials: atomically thin crystals, periodic in 2D 08:47 Your research mission: quantum well structures in 2D materials 10:45 nanoHUB and the MIT Atomic-Scale Modeling Toolkit 13:51 SIESTA interface 14:41 CURE on heterojunctions 17:30 Visualization concept: isosurfaces, or in 2D isolines (contours) 18:09 Question: which point has the largest absolute value of the wavefunction? 18:43 Math/physics concept: envelope function 19:46 From the square well model to quantum dots 20:28 From the square well model to quantum dots 20:58 An example: a molecule between pieces of gold, "molecular electronics" 22:05 Warm up: envelope functions in a system of square wells 23:48 Common benchmark calculation: MoS2 / MoTe2 system 24:55 Some of my sketches from a solution in the 2022 edition 25:42 Example calculation: WTe2 / WSe2 system 26:19 Example calculation: WTe2 / WSe2 system 27:30 Exploring some other features: bandstructure 29:04 Improvements from 2022 to 2023 30:42 Student feedback in post-survey 31:45 Conclusions 35:22 Demo This video and related downloads can be found on nanoHUB at: https://nanohub.org/resources/38790