Recent Advances for Improving the Accuracy, Transferability, and Efficiency of Reactive Force Fields

Reactive force fields provide an affordable model for simulating chemical reactions at a fraction of the cost quantum mechanical approaches. However, classically accounting reactivity often comes expense accuracy and transferability, while computational is still large relative to nonreactive fields. In this Perspective, we summarize recent efforts improving performance reactive in these three areas with focus on ReaxFF theoretical model. To improve accuracy, describe reformulations charge equilibration schemes overcome unphysical long-range transfer, new models that account explicit electrons, corrections energy conservation issues enhance transferability also highlight advances include treatment electrons hybrid nonreactive/reactive simulations make it possible redox chemistry, systems such as reverse micelles within framework field. address cost, review work extended Lagrangian matrix preconditioners accelerating method component improvements its software LAMMPS.