Introduction to plane-wave DFT and DFTK

These lecture notes provide a brief introduction into plane-wave density-functional theory (DFT) and the density-functional toolkit (DFTK). Some familiarity with molecular electronic structure theory is assumed, but since the lecture does not aim at discussing the details no in-depth knowledge is required.

The material was prepared for an invited guest lecture in the SS 2020 version of the class Mathematical Aspects of Computational Chemistry by Prof. Dr. Benjamin Stamm at RWTH Aachen.

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.

Working on your own computer

For working with the material on your own computer you will need:

1. A Julia installation, see Julia downloads and Installation instructions.
2. An IJulia setup, which includes both setting up Jupyter notebook and the Julia kernel for the latter.
3. The Julia packages DFTK, Plots and PyCall, e.g. install them from your Julia REPL

   import Pkg; Pkg.add(["DFTK", "Plots", "PyCall"])