Van der Waals interlayer potential of graphenite structures: Lebedeva model


As I noticed we have in LAMMPS one more interlayer potential for graphene, Kolmogorov-Crispy.

And I tested one even more, which I call for convenience Lebedeva potential.

I did implement it in LAMMPS. However, was it done correctly? The potential itself seems to work as it should, I had another way to check it out. I am less certain if derivatives in the code are implemented correctly.

I attach a tar file. It contains PDF with the equation itself, calculating derivatives, links to original articles of Lebedeva et al.

TAR contains also C code, lebedeva.cpp and lebedeva.h, as well potential file CC.Lebedeva, with parameters (taken from the original article).

All this should be used from LAMMPS scripts in the same way as kolmogorov-crispy.

Would someone be interested / willing to have a look there?

P.s.: Of course, if all that works properly, I would not mind the code to be included in distribution.

lebedeva.tar (80 KB)

Hi - thanks for working on a new potential. However, I doubt others

are going to check your work. Re: derivatives being correct, if you

can run with good energy conservation, that’s typically an indication

your forces are consistent with the energy.

Why you are confident it is correct, I suggest you submit all the

files as a pull request on LAMMPS GitHub, and they will be

examined for inclusion in LAMMPS.