Opening the DFT Black Box Documentation

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   Software developed by Jacob Hirschi, Dayana Bashirova, and Tim Zuehlsdorff
                Oregon State University, Corvallis, OR 97331, USA

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General Information

Welcome to the documentation site for the educational software DFT-PIB, which applies density-functional theory to the 3D particle in a box model system. The three Google Colab Notebooks are accessible from the GitHub repo with the problem worksheet, and the instructions are mostly self-contained.

For completeness, we’ve also attached a short guide for executing the code here and a page with other great learning resources. Although the code is not really intended to be used as an API, we’ve included descriptions of the main functions used in each notebook herein with some examples.

Have fun learning about DFT!

Content

Getting Started

Running the Code

API-style docs

Other Info/Links