10.25950/D468A742
Bernades, Newton
Newton
Bernades
Lennard-Jones model (shifted) for Kr with parameters from Bernardes (1958) (medium precision cutoff) v004
OpenKIM
2020
Software
OpenKIM
Model
MO_984281096460_004
Ellad B. Tadmor
OpenKIM
2020
MO_984281096460_004
LJ_Shifted_Bernardes_1958MedCutoff_Kr__MO_984281096460_004
https://openkim.org/cite/MO_984281096460_004
Lennard-Jones (LJ) parameterization for Kr. The LJ parameters epsilon and sigma are due to Bernardes (1958). The cutoff radius is set so that phi(rcut)=tol*|phi(rmin)|, where phi(r) is the LJ potential, 'rcut' is the cutoff radius, 'rmin' is the radius at which phi(r) is a minimum, and 'tol' is a small number. Here 'tol' is taken to be 1.e-3 for a "medium-precision". See the parameter file (.params) for more details.