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.

David Strubbe is an associate professor of physics and chair of the physics PhD program at the University of California, Merced and has been using and developing in nanoHUB since 2008. He was a postdoc in materials science and engineering at the Massachusetts Institute of Technology. He received his PhD in 2012 in the research group of Steven G. Louie at the Department of Physics, UC Berkeley, and was an NSF and Nano-IGERT fellow. He received his M.A. in physics, UC Berkeley, December 2007, and B.S. in chemistry and physics, University of Chicago, June 2005. He has received the NSF CAREER award and the Cottrell Scholar Award from the Research Corporation for Science Advancement.

Network for Computational Nanotechnology (NCN)

Researchers should cite this work as follows:

• David A Strubbe (2024), "DFT with SIESTA, Data Visualization, and a Sophomore-level CURE with the MIT Atomic-Scale Modeling Toolkit," https://nanohub.org/resources/38790.

  BibTex | EndNote

1. 2D materials and devices
2. brillouin zones
3. condensed matter physics
4. density functional theory (DFT)
5. Fermi surfaces
6. MIT Atomic-Scale Modeling Toolkit
7. particle in a box
8. SIESTA
9. teaching and learning
10. undergraduate level
11. XCrySDen