Hirschi, Jacob S.  <br/><br/>
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 .
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<br/><br/> 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. 
<br/><br/><label>ISSN: </label>0021-9584 
<br/><br/><label>Subjects--Topical Terms: </label><br/>Internet/Web-Based Learning| Computer-Based Learning| Physical Chemistry| Theoretical Chemistry| Computational Chemistry