Kolmogorov-Crespi

Dear all,

How can one use a (or the) “Registry-Dependent Interlayer Potential” from Kolmogrov/Crespi (PRL 85, 4727) in lammps?

best,
Mo

Dear all,

How can one use a (or the) "Registry-Dependent Interlayer Potential" from
Kolmogrov/Crespi (PRL 85, 4727) in lammps?

http://lammps.sandia.gov/doc/Section_modify.html

Hey Mo,

if this is implemented in LAMMPS, maybe look in the documentation how to
use it. If not, you have to extend LAMMPS probably (documentation
again). Sorry!

Best,
Stephan.

I took a look at the paper. For two atoms in neighboring layers, it calculates their pi-bond overlap which depends on transverse distance. That requires defining a normal vector, which is quite problematic, because it is not really a local property. Hence there is “semi-local” energy associated with each pair of atoms that depends on the positions of atoms in two graphene patches, total count is 2*(1+3*(1+2)) = 20 atoms. Deriving and coding forces (which the authors probably avoided), is a non-trivial exercise, probably exceeding the most difficult parts of REBO.

Aidan