DFTK

Density-functional toolkit

Science Score: 67.0%

This score indicates how likely this project is to be science-related based on various indicators:

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CITATION.cff file
Found CITATION.cff file
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codemeta.json file
Found codemeta.json file
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.zenodo.json file
Found .zenodo.json file
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DOI references
Found 3 DOI reference(s) in README
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Academic publication links
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Committers with academic emails
2 of 45 committers (4.4%) from academic institutions
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Institutional organization owner
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JOSS paper metadata
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Scientific vocabulary similarity
Low similarity (13.8%) to scientific vocabulary

Keywords

ab-initio computational-chemistry density-functional-theory electronic-structure julia kohn-sham materials-science mathematical-analysis numerical-analysis plane-wave toolkit

Keywords from Contributors

numerical julialang programming-language standardization partial-differential-equations mpi interpretability build-tools pde pinn

Last synced: 6 months ago · JSON representation ·

Repository

Density-functional toolkit

Basic Info

Host: GitHub
Owner: JuliaMolSim
License: mit
Language: Julia
Default Branch: master
Homepage: https://docs.dftk.org
Size: 94.2 MB

Statistics

Stars: 487
Watchers: 16
Forks: 95
Open Issues: 121
Releases: 106

Topics

ab-initio computational-chemistry density-functional-theory electronic-structure julia kohn-sham materials-science mathematical-analysis numerical-analysis plane-wave toolkit

Created almost 7 years ago · Last pushed 6 months ago

Metadata Files

Readme License Citation

Density-functional toolkit

| Documentation | Build Status | 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 including GPU support or parallelisation using MPI. Our performance is of the same order of magnitude as more established packages and systems up to 1000 electrons can be routinely treated.

For getting started with DFTK, see our documentation: - Installation instructions - Tutorial - Basic DFT examples

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 in the root of this repo for relevant references. The current DFTK reference paper to cite is .

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, RWTH Aachen University, Swiss National Science Foundation, from the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation program (grant agreement No 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 or contact us (@mfherbst and @antoine-levitt) directly.

Contributions to the code in any form is very welcome, just submit a pull request on github. If you want to contribute but are unsure where to start, take a look at the list of issues tagged good first issue (relatively easy tasks suitable for newcomers) or help wanted (more sizeable but well-defined and isolated). Don't hesitate to ask for help, through github, email, JuliaMolSim zulip or Matrix chat.

Owner

Name: Molecular Simulation in Julia
Login: JuliaMolSim
Kind: organization

Repositories: 13
Profile: https://github.com/JuliaMolSim

Citation (CITATION.bib)

% Extended abstract describing DFTK along with a short summary of its features
@article{DFTKjcon,
  author = {Herbst, Michael F. and Levitt, Antoine and Cancès, Eric},
  doi = {10.21105/jcon.00069},
  journal = {Proc. JuliaCon Conf.},
  title = {{DFTK}: A {Julian} approach for simulating electrons in solids},
  volume = {3},
  pages = {69},
  year = {2021},
}

% Paper describing the calculation of response properties in DFTK.
% Used for forward-diff derivatives, `solve_ΩplusK_split` and `apply_χ0` functions.
@article{ResponseCalculations,
  author={Canc{\`e}s, Eric and Herbst, Michael F and Kemlin, Gaspard and Levitt, Antoine and Stamm, Benjamin},
  title={Numerical stability and efficiency of response property calculations in density functional theory},
  journal={Letters in Mathematical Physics},
  volume={113},
  number={1},
  pages={21},
  year={2023},
  publisher={Springer}
}

% Paper describing the inexact Krylov algorithm used in the `solve_ΩplusK_split` response calculation
@misc{InexactKrylovResponse,
  title={Efficient {Krylov} methods for linear response in plane-wave electronic structure calculations},
  author={Michael F. Herbst and Bonan Sun},
  year={2025},
  eprint={2505.02319},
  archivePrefix={arXiv},
  primaryClass={math.NA},
  url={https://arxiv.org/abs/2505.02319},
}

% Paper describing the energy cutoff smearing method `BlowupCHV`
@article{BlowupCHV,
  author={Canc{\`e}s, Eric and Hassan, Muhammad and Vidal, Laurent},
  title={Modified-operator method for the calculation of band diagrams of crystalline materials},
  journal={Mathematics of Computation},
  volume={93},
  number={347},
  pages={1203--1245},
  year={2024}
}

% Paper describing the adaptive damping strategy implemented by
% the scf_potential_mixing_adaptive function
@article{AdaptiveDamping,
  author = {Herbst, Michael F. and Levitt, Antoine},
  doi = {10.1016/j.jcp.2022.111127},
  journal = {Journal of Computational Physics},
  title = {A robust and efficient line search for self-consistent field iterations},
  volume = {459},
  pages = {111127},
  year = {2022},
}

% Paper describing the HybridMixing, DielectricMixing and LdosMixing SCF preconditioners
% available inside DFTK
@article{HybridMixing,
  author = {Herbst, Michael F. and Levitt, Antoine},
  doi = {10.1088/1361-648x/abcbdb},
  journal = {J. Phys. Condens. Matter},
  title = {Black-box inhomogeneous preconditioning for self-consistent field iterations in density functional theory},
  volume = {33},
  pages = {085503},
  year = {2021},
}

GitHub Events

Total

Fork event: 9
Create event: 64
Commit comment event: 25
Release event: 13
Issues event: 35
Watch event: 53
Delete event: 56
Member event: 2
Issue comment event: 314
Push event: 434
Pull request review comment event: 285
Pull request review event: 208
Pull request event: 162

Last Year

Fork event: 9
Create event: 64
Commit comment event: 25
Release event: 13
Issues event: 35
Watch event: 53
Delete event: 56
Member event: 2
Issue comment event: 314
Push event: 434
Pull request review comment event: 285
Pull request review event: 208
Pull request event: 162

Committers

Last synced: 9 months ago

All Time

Total Commits: 1,255
Total Committers: 45
Avg Commits per committer: 27.889
Development Distribution Score (DDS): 0.356

Past Year

Commits: 104
Committers: 16
Avg Commits per committer: 6.5
Development Distribution Score (DDS): 0.5

Top Committers

Name	Email	Commits
Michael F. Herbst	i**o@m**m	808
Antoine Levitt	a**t@g**m	223
Étienne Polack	8****k	54
github-actions[bot]	4****]	39
Niklas Schmitz	n**z@g**m	21
Gaspard Kemlin	g**n@e**r	18
Augustin Bussy	a**y@c**h	14
Bruno Ploumhans	1****n	12
dependabot[bot]	4****]	8
Austin Zadoks	a**s@p**m	5
GVigne	7****e	5
Laurent Vidal	7****5	4
Cédric Travelletti	3****i	4
Jae-Mo Lihm	j**6@g**m	3
Jeremiah DeGreeff	j**f@g**m	2
Andrea Azzali	1****i	2
gkemlin	g**n@p**t	2
Chuin Wei Tan	8****n	2
Gabriel Birnbaum	g**m@g**m	2
ssirajdine	s**e@g**m	2
Eric Berquist	e**t@g**m	1
Diane Tambey	1****y	1
Bonan Zhu	3****n	1
Carsten Bauer	c**r@g**m	1
Christopher Hillenbrand	c**5@g**m	1
tzsuzsi	4****i	1
m-schwendt	1****t	1
Yongjoong Shin	1****e	1
Xue Quan	5****8	1
Valentin Churavy	v****y	1
and 15 more...

Committer Domains (Top 20 + Academic)

126.com: 1 mail.ustc.edu.cn: 1 psi.ch: 1 posteo.net: 1 cscs.ch: 1 enpc.fr: 1 michael-herbst.com: 1

Issues and Pull Requests

Last synced: 6 months ago

All Time

Total issues: 102
Total pull requests: 401
Average time to close issues: 9 months
Average time to close pull requests: about 2 months
Total issue authors: 28
Total pull request authors: 39
Average comments per issue: 4.02
Average comments per pull request: 2.51
Merged pull requests: 286
Bot issues: 1
Bot pull requests: 50

Past Year

Issues: 31
Pull requests: 176
Average time to close issues: 13 days
Average time to close pull requests: 7 days
Issue authors: 13
Pull request authors: 18
Average comments per issue: 2.26
Average comments per pull request: 1.59
Merged pull requests: 122
Bot issues: 0
Bot pull requests: 22

View more stats

Top Authors

Issue Authors

antoine-levitt (24)
mfherbst (21)
Technici4n (12)
epolack (7)
abussy (4)
azadoks (4)
niklasschmitz (4)
GVigne (3)
thomsen59 (3)
LaurentVidal95 (2)
exenGT (1)
raphaelzstone (1)
aouinaayoub (1)
JuliaTagBot (1)
gkemlin (1)

Pull Request Authors

mfherbst (115)
epolack (50)
github-actions[bot] (37)
abussy (34)
niklasschmitz (29)
Technici4n (26)
antoine-levitt (25)
dependabot[bot] (13)
CedricTravelletti (7)
dianetambey (6)
raphaelzstone (6)
azadoks (5)
GVigne (4)
a-azzali (4)
xuequan818 (4)

Top Labels

Issue Labels

bug (10) feature (7) testing (6) discussion (5) gpu (5) good first issue (5) API (5) third party (2) performance (2) help wanted (2) usage (1) breaking (1)

Pull Request Labels

dependencies (13) breaking (11) gpu (4) documentation (4) testing (1) github_actions (1)

Packages

Total packages: 1
Total downloads:
- julia 48 total

Total dependent packages: 2
Total dependent repositories: 0
Total versions: 100

juliahub.com: DFTK

Density-functional toolkit

Homepage: https://docs.dftk.org
Documentation: https://docs.juliahub.com/General/DFTK/stable/
License: MIT
Latest release: 0.7.16
published 8 months ago

Versions: 100
Dependent Packages: 2
Dependent Repositories: 0
Downloads: 48 Total

Rankings

Forks count: 1.8%

Stargazers count: 2.1%

Average: 9.2%

Dependent repos count: 9.9%

Dependent packages count: 23.0%

Last synced: 6 months ago

Dependencies

.github/workflows/CompatHelper.yaml actions

julia-actions/setup-julia latest composite

.github/workflows/TagBot.yaml actions

JuliaRegistries/TagBot v1 composite

.github/workflows/ci.yaml actions

actions/checkout v2 composite
codecov/codecov-action v2 composite
julia-actions/cache v1 composite
julia-actions/julia-buildpkg v1 composite
julia-actions/julia-processcoverage v1 composite
julia-actions/julia-runtest v1 composite
julia-actions/setup-julia v1 composite

.github/workflows/documentation.yaml actions

actions/checkout v2 composite
julia-actions/julia-buildpkg v1 composite
julia-actions/julia-docdeploy v1 composite
julia-actions/setup-julia v1 composite

DFTK

Science Score: 67.0%

Keywords

Keywords from Contributors

Repository

Basic Info

Statistics

Topics

Metadata Files

README.md

Density-functional toolkit

Support and citation

Funding

Contributing

Owner

Citation (CITATION.bib)

GitHub Events

Total

Last Year

Committers

All Time

Past Year

Top Committers

Committer Domains (Top 20 + Academic)

Issues and Pull Requests

All Time

Past Year

Top Authors

Issue Authors

Pull Request Authors

Top Labels

Issue Labels

Pull Request Labels

Packages

juliahub.com: DFTK

Rankings

Dependencies