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Improved ReaxFF for Large-Scale Reactive Molecular Dynamics Simulations

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Molecular dynamics (MD) simulations provide an important link between theories and experiments. While ab initio methods can be prohibitively costly, the ReaxFF force field has facilitated in silico studies of chemical reactivity in complex, condensed-phase systems. However, the poor total energy conservation in ReaxFF MD has limited the applicability of the method to relatively short timescales due to the accumulation of errors. In my talk, I will present a new ReaxFF formulation, which results in orders of magnitude gains in total energy conservation and numerical stability compared to the previous state-of-the-art, at no additional cost.

This talk is part of the Darwin College Sciences Group series.

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