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Leven, Itai ; Hao, Hongxia ; Tan, Songchen ; Penrod, Katheryn A. ; Akbarian, Dooman ; Hossain, Md. Jamil ; Evangelisti, Benjamin ; Islam, Mahbub ; Koski, Jason ; Moore, Stan ; et al ( , Journal of chemical theory and computation)null (Ed.)Reactive force elds provide an aordable model for simulating chemical reactions at a fraction of the cost of quantum mechanical approaches. However classically accounting for chemical reactivity often comes at the expense of accuracy and transferability, while computational cost is still large relative to non-reactive force elds. In this Perspective we summarize recent eorts for improving the performance of reactive force elds in these three areas with a focus on the ReaxFF theoretical model. To improve accuracy we describe recent reformulations of charge equilibration schemes to overcome unphysical long-range charge transfer, new ReaxFF models that account for explicit electrons, and corrections for energy conservation issues of the ReaxFF model. To enhance transferability we also highlight new advances to include explicit treatment of electrons in the ReaxFF and hybrid non-reactive/reactive simulations that make it possible to model charge transfer, redox chemistry, and large systems such as reverse micelles within the framework of a reactive force eld. To address the computational cost we review recent work in extended Lagrangian schemes and matrix preconditioners for accelerating the charge equilibration method component of ReaxFF and improvements in its software performance in LAMMPs.more » « less
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Evangelisti, Benjamin ; Fichthorn, Kristen A. ; van Duin, Adri C. T. ( , The Journal of Chemical Physics)