01767nam a22002057a 4500 20240530115802.0 240530b |||||||| |||| 00| 0 eng d 0021-9584 Hirschi, Jacob S. Opening the Density Functional Theory Black Box : A Collection of Pedagogic Jupyter Notebooks (Journal Article) Washington DC :American Chemical Society ,2023 4496–4503p. Journal of Chemical Education Volume 100, 2023 - Issue 11, November 2023 ***______{For Hard Copy, Please visit Library.}________*** Abstract: Density functional theory (DFT) is indubitably the most popular and among the most successful approaches for approximately solving the many-electron Schrödinger equation. The level of understanding on the part of both researchers and students using DFT, however, is lacking, given the availability of black-box software. The present work addresses this knowledge gap by providing three Jupyter notebooks, easily accessible through the Google Colaboratory (GitHub repository: https://github.com/tjz21/DFT_PIB_Code), that provide a short skirmish with the fundamentals of DFT through a particle in a box-type model system. These notebooks were tested in conjunction with a problem worksheet in a graduate-level quantum chemistry course; pre- and postactivity survey results reveal largely positive reactions to this implementation and sustained enthusiasm for the subject. Internet/Web-Based Learning| Computer-Based Learning| Physical Chemistry| Theoretical Chemistry| Computational Chemistry Bashirova, Dayana | Zuehlsdorff, Tim J. https://doi.org/10.1021/acs.jchemed.3c00535 PER 0 0 0 0 RIEBPL RIEBPL 2024-05-30 0 2024-05-30 11:58:17 2024-05-30 PER 45969 45968