Skip to content

Commit

Permalink
Add reference to recent papers citing simple-dftd3
Browse files Browse the repository at this point in the history
  • Loading branch information
awvwgk committed Jul 27, 2024
1 parent ff8506f commit da49001
Show file tree
Hide file tree
Showing 2 changed files with 47 additions and 1 deletion.
45 changes: 45 additions & 0 deletions doc/_static/references.bib
Original file line number Diff line number Diff line change
Expand Up @@ -299,4 +299,49 @@ @article{wittmann2024
publisher={Royal Society of Chemistry},
doi={10.1039/D4CP01514B},
url={https://doi.org/10.1039/D4CP01514B},
}

@article{gorges2022,
title={Reliable prediction of association (free) energies of supramolecular complexes with heavy main group elements--the HS13L benchmark set},
author={Gorges, Johannes and Grimme, Stefan and Hansen, Andreas},
journal={Phys. Chem. Chem. Phys.},
volume={24},
number={47},
pages={28831--28843},
year={2022},
publisher={Royal Society of Chemistry},
doi={10.1039/D2CP04049B},
url={https://doi.org/10.1039/D2CP04049B},
}

@article{yu2024,
title={Implication of surface oxidation of nanoscale molybdenum carbide on electrocatalytic activity},
author={Yu, Siying and Gautam, Ankit Kumar and Gao, Di and Kuhn, Andrew N and He, Haozhen and Mironenko, Alexander V and Yang, Hong},
journal={J. Mater. Chem. A},
year={2024},
publisher={Royal Society of Chemistry},
doi={10.1039/D4TA01746C},
url={https://doi.org/10.1039/D4TA01746C},
}

@misc{wu2024,
title={Enhancing GPU-acceleration in the Python-based Simulations of Chemistry Framework},
author={Xiaojie Wu and Qiming Sun and Zhichen Pu and Tianze Zheng and Wenzhi Ma and Wen Yan and Xia Yu and Zhengxiao Wu and Mian Huo and Xiang Li and Weiluo Ren and Sheng Gong and Yumin Zhang and Weihao Gao},
year={2024},
eprint={2404.09452},
archivePrefix={arXiv},
primaryClass={physics.comp-ph},
doi={10.48550/arXiv.2404.09452},
url={https://arxiv.org/abs/2404.09452},
}

@misc{ju2024,
title={Acceleration without Disruption: DFT Software as a Service},
author={Fusong Ju and Xinran Wei and Lin Huang and Andrew J. Jenkins and Leo Xia and Jia Zhang and Jianwei Zhu and Han Yang and Bin Shao and Peggy Dai and Ashwin Mayya and Zahra Hooshmand and Alexandra Efimovskaya and Nathan A. Baker and Matthias Troyer and Hongbin Liu},
year={2024},
eprint={2406.11185},
archivePrefix={arXiv},
primaryClass={physics.chem-ph},
doi={10.48550/arXiv.2406.11185},
url={https://arxiv.org/abs/2406.11185},
}
3 changes: 2 additions & 1 deletion doc/paper.md
Original file line number Diff line number Diff line change
Expand Up @@ -36,9 +36,10 @@ A command line interface is also available for standalone usage.

# Usage

The ``simple-dftd3`` library has been successfully adopted by several electronic structure software packages, such as DFTB+ (since version 21.2) [@hourahine2020], Psi4 (since version 1.9.0) [@smith2020], and Siesta (since version 5.0.0) [@garcia2020].
The ``simple-dftd3`` library has been successfully adopted by several electronic structure software packages, such as DFTB+ (since version 21.2) [@hourahine2020], Psi4 (since version 1.9.0) [@smith2020], and Siesta (since version 5.0.0) [@garcia2020], including recently published packages like Accelerated DFT [@ju2024] and gpu4pyscf [@wu2024].
Additionally, the Python API provides interfaces for usage in ASE [@larsen2017], PySCF [@sun2020], and QCEngine [@smith2021].
Given the accessibility of the code base, new method improvements, like the recent extension of the D3 method to actinide elements [@wittmann2024], are easily integrated.
The package is already cited as tool for example in benchmark studies [@gorges2022] or for supporting experimental studies [@yu2024].
With its simplicity and availability, the library is a valuable tool for the community to include dispersion corrections in their electronic structure calculations.

# Acknowledgements
Expand Down

0 comments on commit da49001

Please sign in to comment.