Van der Waals interlayer potential of graphenite structures: Lebedeva model

Here is attached a checked version of Lebedeva potential of anisotropic van der Waals interaction between atoms in graphene layers.

Values of potential and it's derivatives were tested for consistency between results obtained in LAMMPS by comparing them with these obtained with Lennard-Jones and Kolmogorov-Crespi models. The code was tested also by I. Lebedeva and her co-workers.

The C code was written in analogy to the C-code available for Kolmogorov-Crespi model. Compiling it in LAMMS is accordingly similar like in case of K-C model.

The tar file may be downloaded also from:

http://nanophysics.pl/MolecularDynamics/Lebedeva.tar

Regards,

zb.

Lebedeva.tar (80 KB)

Hi - thanks for posting this. If you are wanting
to have this potential included in the LAMMPS
distribution, then please submit it on the LAMMPS
GitHub site, where the developers will work with
you to include it.

Thanks,
Steve

hi zbingniew,

we’ve seen your pull request submission on github with this new pair style. however, it looks like there are some issues to get this pull request into shape so it can be merged into LAMMPS.

if you need help with this, please reply here, contact a LAMMPS core developer (e.g. steve or me) directly or comment on the pull request and explain where you would need help or disagree with the suggestions/comments on your submission. we don’t want that your work will get ignored because of some technical issues or because you are not familiar with git.

thanks,
axel.

Steve, thanks for your advise. And that one a year ago, too :slight_smile:

My addition has been accepted by Axel but it will not be available from gitHub for a few weeks yet. For impatient, please use this:

http://nanophysics.pl/MolecularDynamics/Lebedeva.tar

That contains exactly the same content as uploaded to gitHub. There are some improvements there in comparison to version mentioned by me in my previous email.

Kind regards,
P.s.: Thanks to Axel as well for his help.