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Add FHI-aims to users of s-dftd3 library list #131

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Dec 20, 2024
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Add FHI-aims to users of s-dftd3 library list #131

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3dbb7ee
Add FHI-aims to users of s-dftd3 library list
jamesagreen Dec 18, 2024
3cf74c6
Update reference format for FHI-aims
jamesagreen Dec 19, 2024
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12 changes: 12 additions & 0 deletions doc/_static/references.bib
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Expand Up @@ -338,3 +338,15 @@ @article{dral2024
doi = {10.1021/acs.jctc.3c01203},
URL = {https://doi.org/10.1021/acs.jctc.3c01203},
}
@article{blum2009,
author = {Volker Blum and Ralf Gehrke and Felix Hanke and Paula Havu and Ville Havu and Xinguo Ren and Karsten Reuter and Matthias Scheffler},
date = {2009},
journal = {Computer Physics Communications},
title = {Ab initio molecular simulations with numeric atom-centered orbitals},
doi = {10.1016/j.cpc.2009.06.022},
number = {11},
pages = {2175-2196},
url = {https://doi.org/10.1016/j.cpc.2009.06.022},
volume = {180},
}

3 changes: 2 additions & 1 deletion doc/comparison.rst
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Expand Up @@ -66,7 +66,8 @@ A list of projects currently using this DFT-D3 implementation is given here.
Simple small molecular docking and conformation filtering tool.
`MLAtom <https://github.com/dralgroup/mlatom>`_: (since 3.11.0)
Platform for Machine Learning-Enhanced Computational Chemistry Simulations and Workflows.\ :footcite:`dral2024`

`FHI-aims <https://fhi-aims.org/>`_: (since 240920)
All-electron electronic structure theory with numeric atom-centered orbitals.\ :footcite:`blum2009`

If your project is using *s-dftd3* feel free to add your project to this list.

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