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DFTK.jl

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Density-functional toolkit

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# Density-functional toolkit

| **Documentation**                                                                                             | **Build Status**                                |  **License**                     |
|:------------------------------------------------------------------------------------------------------------- |:----------------------------------------------- |:-------------------------------- |
| [![][docs-img]][docs-url] [![][ddocs-img]][ddocs-url] [![][chat-img]][chat-url] [![][matrix-img]][matrix-url] | [![][ci-img]][ci-url] [![][ccov-img]][ccov-url] | [![][license-img]][license-url]  |

[ddocs-img]: https://img.shields.io/badge/docs-dev-blue.svg
[ddocs-url]: https://docs.dftk.org/dev

[docs-img]: https://img.shields.io/badge/docs-stable-blue.svg
[docs-url]: https://docs.dftk.org/stable

[chat-img]: https://img.shields.io/badge/chat-on_zulip-808493.svg?logo=zulip
[chat-url]: https://juliamolsim.zulipchat.com/#narrow/stream/332493-dftk

[matrix-img]: https://img.shields.io/badge/chat-on_matrix-000000.svg?logo=matrix
[matrix-url]: https://matrix.epfl.ch/#/#/room/#dftk:epfl.ch

[ci-img]: https://github.com/JuliaMolSim/DFTK.jl/workflows/CI/badge.svg?branch=master&event=push
[ci-url]: https://github.com/JuliaMolSim/DFTK.jl/actions

[ccov-img]: https://codecov.io/gh/JuliaMolSim/DFTK.jl/branch/master/graph/badge.svg?token=A23M0VZ8PQ
[ccov-url]: https://codecov.io/gh/JuliaMolSim/DFTK.jl

[license-img]: https://img.shields.io/github/license/JuliaMolSim/DFTK.jl.svg?maxAge=2592000
[license-url]: https://github.com/JuliaMolSim/DFTK.jl/blob/master/LICENSE

The density-functional toolkit, **DFTK** for short, is a collection of
Julia routines for plane-wave density-functional theory (DFT).
The unique feature of this code is its emphasis on simplicity and flexibility
with the goal of facilitating algorithmic and numerical developments as well as
interdisciplinary collaboration in solid-state research.

In only around 10k lines of code DFTK already has
a [sizeable set of features](https://docs.dftk.org/stable/features/)
including GPU support or parallelisation using MPI.
We agree well with more established packages,
as shown on the [recent verification dataset by Bosoni et. al](https://acwf-verification.materialscloud.org/).
Our performance is of the same order of magnitude
as other plane-wave DFT packages and  systems of 1000 electrons
can be routinely treated.

Basic usage is demonstrated below:
```julia
using DFTK
using PseudoPotentialData

# Define the geometry
a = 10.26 # Everything in DFTK is in atomic units, here Bohrs
lattice = a / 2 * [[0 1 1.];
                   [1 0 1.];
                   [1 1 0.]]

# Define the pseudopotential and atomic positions
Si = ElementPsp(:Si, PseudoFamily("dojo.nc.sr.lda.v0_4_1.standard.upf"))
atoms     = [Si, Si]
positions = [ones(3)/8, -ones(3)/8] # relative coordinates

# First define the model (problem to be solved, without numerical parameters);
# here, a standard DFT with LDA exchange-correlation
model = model_DFT(lattice, atoms, positions; functionals=LDA())

# `basis` holds the discretization parameters (energy cutoff, kpoint sampling, etc)
# and everything needed to specify the solution numerically
basis = PlaneWaveBasis(model; Ecut=15, kgrid=[4, 4, 4])

scfres = self_consistent_field(basis, tol=1e-8)
# scfres contains the result of the calculation (energy, density, orbitals, etc)
```

For getting started with DFTK, see [our documentation](https://docs.dftk.org):
- [Installation instructions](https://docs.dftk.org/stable/guide/installation/)
- [Tutorial](https://docs.dftk.org/stable/guide/tutorial/)
- [Basic DFT examples](https://docs.dftk.org/stable/examples/metallic_systems/)

Note that at least **Julia 1.10** is required.

## Support and citation
DFTK is mostly developed as part of academic research.
Parts of DFTK have also been discussed in published papers.
If you use our code as part of your research, teaching or other activities,
we would be grateful if you cite them as appropriate.
See the [CITATION.bib](CITATION.bib) in the root of this repo for relevant references.
The current DFTK reference paper to cite is
[![DOI](https://img.shields.io/badge/DOI-10.21105/jcon.00069-blue)](https://doi.org/10.21105/jcon.00069).

## Funding
This project has received funding from the
[Institute of computing and data sciences (ISCD, Sorbonne Université)](https://iscd.sorbonne-universite.fr/),
[École des Ponts ParisTech](https://enpc.fr),
[Inria Research Centre Paris](https://www.inria.fr/fr/centre-inria-de-paris),
[RWTH Aachen University](https://rwth-aachen.de/),
[Swiss National Science Foundation](https://snf.ch/),
from the European Research Council (ERC) under the European Union's Horizon 2020 research and
innovation program ([grant agreement No 810367](https://cordis.europa.eu/project/id/810367)) and from the Simons Foundation.

## Contributing
If you stumble across issues in using DFTK
or have suggestions for future developments
we are more than happy to hear about it.
In this case please [open an issue](https://github.com/JuliaMolSim/DFTK.jl/issues)
or contact us ([@mfherbst](https://github.com/mfherbst)
and [@antoine-levitt](https://github.com/antoine-levitt)) directly.

If you want to start contributing to the code, please read the [CONTRIBUTING.md](CONTRIBUTING.md) file first.

DFTK.jl

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