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A mathematical look on density-functional theory and DFTK

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Juliacon DFT workshop

These notebooks provide a brief mathematically-oriented introduction into plane-wave density-functional theory (DFT) and were prepared for the A mathematical look at electronic structure theory workshop at Juliacon 2021.

The main topics of the notebooks are:

  • Algorithms and numerical procedures to solve DFT (in particular SCF methods)
  • Tools to understand and analyse convergence
  • Opportunities to modern software engineering techniques (e.g. tracking floating-point error, automatic differentiation)
  • Presentation of the density-functional toolkit (DFTK)
  • Integration of DFTK within the Julia package ecosystem

For more details and to get started, see the Getting started and Installation notebooks.

Solutions to the exercises can be found in the solutions subfolder ordered by the number of the Jupyter notebook and the exerciese number.

Working with these notes online

If you do not want to install Julia, just run these notes on binder, which will allow you to play with the notebooks in your browser. Note that for some of the exercises the computational performance available on binder might not be sufficient.

Citation

These notes can be cited using this DOI: DOI