Opening the Density Functional Theory Black Box: A Collection of Pedagogic Jupyter Notebooks

• Published in: Journal of chemical education Vol. 100; no. 11; pp. 4496 - 4503
• Main Authors: Hirschi, Jacob S., Bashirova, Dayana, Zuehlsdorff, Tim J.
• Format: Journal Article
• Language: English
• Published: Easton American Chemical Society and Division of Chemical Education, Inc 14.11.2023; American Chemical Society
• Subjects: Black boxes; Chemistry; Density functional theory; Function words; Quantum chemistry; Schrodinger equation; Science education; Graduate Education/Research; Upper-Division Undergraduate; Physical Chemistry; Theoretical Chemistry; Internet/Web-Based Learning; Computer-Based Learning; Computational Chemistry
• ISSN: 0021-9584; 1938-1328
• DOI: 10.1021/acs.jchemed.3c00535

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.