Opening the Density Functional Theory Black Box: A Collection of Pedagogic Jupyter Notebooks
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| Title: | Opening the Density Functional Theory Black Box: A Collection of Pedagogic Jupyter Notebooks |
|---|---|
| Language: | English |
| Authors: | Jacob S. Hirschi (ORCID |
| Source: | Journal of Chemical Education. 2023 100(11):4496-4503. |
| Availability: | Division of Chemical Education, Inc. and ACS Publications Division of the American Chemical Society. 1155 Sixteenth Street NW, Washington, DC 20036. Tel: 800-227-5558; Tel: 202-872-4600; e-mail: eic@jce.acs.org; Web site: http://pubs.acs.org/jchemeduc |
| Peer Reviewed: | Y |
| Page Count: | 8 |
| Publication Date: | 2023 |
| Document Type: | Journal Articles Reports - Research |
| Education Level: | Higher Education Postsecondary Education |
| Descriptors: | Equations (Mathematics), Problem Solving, Science Instruction, Chemistry, Computer Software, Educational Technology, Technology Uses in Education, Graduate Study, College Science |
| DOI: | 10.1021/acs.jchemed.3c00535 |
| ISSN: | 0021-9584 1938-1328 |
| Abstract: | Density functional theory (DFT) is indubitably the most popular and among the most successful approaches for approximately solving the many-electron Schro¨dinger 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 post activity survey results reveal largely positive reactions to this implementation and sustained enthusiasm for the subject. |
| Abstractor: | As Provided |
| Notes: | https://github.com/tjz21/DFT_PIB_Code |
| Entry Date: | 2024 |
| Accession Number: | EJ1447289 |
| Database: | ERIC |
| Abstract: | Density functional theory (DFT) is indubitably the most popular and among the most successful approaches for approximately solving the many-electron Schro¨dinger 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 post activity survey results reveal largely positive reactions to this implementation and sustained enthusiasm for the subject. |
|---|---|
| ISSN: | 0021-9584 1938-1328 |
| DOI: | 10.1021/acs.jchemed.3c00535 |
