Would it be difficult to implement a pair style hybrid overlay with a cutoff and smoothing function? And a version of ZBL? (has any one done it?)
I understand the limitations of ZBL when compared to many body potentials but at energies > a few eV time steps get pretty small leading to all sorts of problems.
Pete Bedworth
Would it be difficult to implement a pair style hybrid overlay with a
cutoff and smoothing function? And a version of ZBL? (has any one done it?)
zbl is available.
I understand the limitations of ZBL when compared to many body potentials
but at energies > a few eV time steps get pretty small leading to all sorts
of problems.
theoretically, you could just implement a potential that subtracts out
the part of whatever you what to be removed, and then add this
together with zbl to the original pair style using hybrid/overlay.
however, this can lead to numerical instabilities (at small r you will
subtract two very large, nearly identical numbers) and you have to
walk the neighborlist 3 times.
the clean solution would be - as alluded to in a recent commend by
aidan - to have a hybrid/zbl pair style which would implement a smooth
transition between the two potentials around a given cutoff range.
axel.