[lammps-users] modification of SW potential per Vashista et al JAP 2007?

I am curious if anyone here has considered adding a new version of/extend the existing Stillinger-Weber potential to the modified form proposed by Vashista and co-workers for SiC in their recent paper in Journal of Applied Physics 101(103515), 2007 ? (results have been shown in earlier papers, but if I recall right, this is the first time they gave the form of the potential).

Since I haven’t done anything like modifying LAMMPS potentials, I wanted to see if anyone had any advice or had considered doing this.



David E. Farrell

Graduate Student

Mechanical Engineering

Northwestern University

email: [email protected]…435…

Go for it. Note that the SW potential is written with a two-body and
a three-body
function. This was to allow new SW-like potentials to be added where
all you need to do is derive from pair_sw.cpp and override those functions,
and possibly the function that reads/sets up the potential from the
parameter file.

Aidan Thompson knows more about these various flavors of SW, including
the Vashishita form, so ping him as well.