Reactive Potentials

There are of course whole classes of problems for which the lack of ability to model bond breaking and forming is a show-stopper. Though in principle quantum calcuations could be done in these cases, the number of atoms typically included in a system usually precludes this. Instead, a lot of work has gone into developing reactive potentials. The three main classes we consider here are the embedded-atom method, bond-order potentials and ReaxFF.