Translating Excited State Dynamics to Classical Interatomic Potentials

One of the main challenges in understanding the cumulative effects of radiation damage in structural and functional materials lies in the ultrafast dynamics after an energetic collision with the lattice. The extremely fast timescale (ps) and large excess of energy (keV-MeV) imparted into the material during neutron and charge particle exposure are inadequately described by the assumptions of equilibrium dynamics. There is an urgent need for a modeling approach that can treat these conditions more realistically to predict these degradation properties. A new approach is proposed to capture excite state dynamics on machine learned interatomic potentials (MLIAP) used in molecular dynamics, achieving the necessary advance in accuracy with a low computational cost. A brief history of MLIAP is given to provide context to this new generation of interatomic potentials.

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