Density-functional toolkit
Author JuliaMolSim
47 Stars
Updated Last
10 Months Ago
Started In
April 2019

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Density-functional toolkit

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The density-functional toolkit, DFTK for short, is a library of Julia routines for experimentation with plane-wave density-functional theory (DFT), as implemented in much larger production codes such as Abinit, Quantum Espresso and VASP.

The unique feature of this code is its emphasis on simplicity and flexibility with the goal of facilitating methodological development and interdisciplinary collaboration. In about 5k lines of pure Julia code we already support a sizeable set of features, after just a good year of development. Our performance is of the same order of magnitude as established packages.

For getting started with DFTK, see our documentation:

Note that at least Julia 1.3 is required.




This project has received funding from the Institute of computing and data sciences (ISCD, Sorbonne Université), École des Ponts ParisTech, Inria Research Centre Paris and from the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation program (grant agreement No 810367).


Feel free to contact us (@mfherbst and @antoine-levitt) directly, open issues or submit pull requests. Any contribution or discussion is welcome!