Skip to content
master
Go to file
Code

Latest commit

 

Git stats

Files

Permalink
Failed to load latest commit information.
Type
Name
Latest commit message
Commit time
 
 
 
 
 
 
 
 
src
 
 
 
 
 
 
 
 
 
 
 
 
 
 

README.md

dftk logo

Density-functional toolkit

Documentation Build Status License

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.

Citation

DOI

Funding

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).

Contact

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

You can’t perform that action at this time.