[lammps-users] tersoff

Is there a non bonded interaction included in tersoff potential? I mean consider a case where is no bond between two atoms modelled using tersoff potential (as observed from trajectory) , does that mean that two atoms doesnot interact at all?

Thanks
Ajit

Firstly, please define the “bonded interaction”. I’m assuming you meant strong chemical bonding. In the potential like Tersoff, the interaction is a function of distance between two atoms and some other terms like bond angle. Therefore, for the sake of calculation efficiency, bonding is not considered in these types of potentials beyond the potential cutoff. Hope this helps.

Best,

Ajing

Is there a non bonded interaction included in tersoff potential? I mean

have you had a look at the definition of the tersoff potential?
then you would not need to ask this question.

consider a case where is no bond between two atoms modelled using
tersoff potential (as observed from trajectory) , does that mean that
two atoms doesnot interact at all?

please explain what "as observed from trajectory" means.
do you mean you think there is a chemical bond between
two atoms when the viz tool draws a line between them??

the tersoff potential combines bonded and non-bonded terms,
the bonded terms, however are computed dynamically based
on the relative distance of multiple atoms with respect to each
other (hence it is a manybody potential).

axel