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[lammps-users] Van der Waals interlayer potential of graphenite structures: Lebedeva model
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[lammps-users] Van der Waals interlayer potential of graphenite structures: Lebedeva model


From: Zbigniew Kozioł <softquake@...24...>
Date: Fri, 22 Sep 2017 15:04:04 +0200

Dears,

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?

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

--
Zbigniew Kozioł, PhD,
National Center for Nuclear Research,
Materials Research Laboratory,
05-400 Otwock-Świerk, Poland
http://nanophysics.pl
mobile: +48 507 330 216

Attachment: lebedeva.tar
Description: Unix tar archive