TY  - BOOK
AU  - Hirschi, Jacob S. 
AU  - Bashirova, Dayana | Zuehlsdorff, Tim J. 
TI  - Opening the Density Functional Theory Black Box: : A Collection of Pedagogic Jupyter Notebooks (Journal Article)
SN  - 0021-9584
PY  - 2023///
CY  - Washington DC 
PB  - :American Chemical Society 
KW  - Internet/Web-Based Learning| Computer-Based Learning| Physical Chemistry| Theoretical Chemistry| Computational Chemistry
N1  - ***______{For Hard Copy, Please visit Library.}________***


N2  - 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
UR  - https://doi.org/10.1021/acs.jchemed.3c00535
ER  -