DFTK.jl: The density-functional toolkit.

The density-functional toolkit, DFTK for short, is a library of Julia routines for playing with plane-wave density-functional theory (DFT) algorithms. In its basic formulation it solves periodic Kohn-Sham equations. The unique feature of the code is its emphasis on simplicity and flexibility with the goal of facilitating methodological development and interdisciplinary collaboration. In about 7k lines of pure Julia code we support a sizeable set of features. Our performance is of the same order of magnitude as much larger production codes such as Abinit, Quantum Espresso and VASP. DFTK's source code is publicly available on github.

If you are new to density-functional theory or plane-wave methods, see our notes on Periodic problems and our collection of Introductory resources.

Found a bug, missing a feature? Look for an open issue or create a new one. Want to contribute? See our contributing notes.

Getting started

First, new users should take a look at the Installation and Tutorial sections. Then, make your way through the various examples. An ideal starting point are the Examples on basic DFT calculations.

Convergence parameters in the documentation

In the documentation we use very rough convergence parameters to be able to automatically generate this documentation very quickly. Therefore results are far from converged. Tighter thresholds and larger grids should be used for more realistic results.

If you have an idea for an addition to the docs or see something wrong, please open an issue or pull request!