add the MN15 D3(BJ) parameter to pair d3

[njzjz]

Summary

Add the MN15 D3(BJ) parameter to pair d3. Machine learning potential models trained against the MN15 functional have been used by LAMMPS in several publications (including mine) as follows, but the D3 correction has never been combined (while the dispersion is important). So it will be valuable to add the MN15 parameter.

• https://doi.org/10.1038/s41467-020-19497-z
• https://doi.org/10.1021/acs.energyfuels.0c03211
• https://doi.org/10.1016/j.cej.2024.151492
• https://doi.org/10.1039/D3CP05425J
• https://doi.org/10.1016/j.combustflame.2025.114039
• https://doi.org/10.1021/acs.jpca.3c07859

Related Issue(s)

Author(s)

Jinzhe Zeng (University of Science and Technology of China) jinzhe.zeng@ustc.edu.cn

Licensing

By submitting this pull request, I agree, that my contribution will be included in LAMMPS and redistributed under either the GNU General Public License version 2 (GPL v2) or the GNU Lesser General Public License version 2.1 (LGPL v2.1).

Backward Compatibility

N/A

Implementation Notes

The parameter is copied from https://github.com/dftd3/simple-dftd3/blob/442fbec1b0cf249359358ed247d90731d4da4b37/assets/parameters.toml#L422-L423.

What are the criteria for including parameters of functionals in LAMMPS? I am not sure why only a set of functionals are included.

Post Submission Checklist

• The feature or features in this pull request is complete
• Licensing information is complete
• Corresponding author information is complete
• The source code follows the LAMMPS formatting guidelines
• Suitable new documentation files and/or updates to the existing docs are included
• The added/updated documentation is integrated and tested with the documentation build system
• The feature has been verified to work with the conventional build system
• The feature has been verified to work with the CMake based build system
• Suitable tests have been added to the unittest tree.
• A package specific README file has been included or updated
• One or more example input decks are included

Further Information, Files, and Links

[akohlmey]

What are the criteria for including parameters of functionals in LAMMPS? I am not sure why only a set of functionals are included.

This is a question for the contributors of this pair style: @soniasalomoni and @arthurfl

[arthurfl]

What are the criteria for including parameters of functionals in LAMMPS? I am not sure why only a set of functionals are included.

This is a question for the contributors of this pair style: @soniasalomoni and @arthurfl

Actually we implemented only what was available here: https://www.chemie.uni-bonn.de/grimme/de/software/dft-d3/bj_damping , when I find some time I'll implement all the other parameterizations available in simple-dftd3. Otherwise, this looks good to me.