Generalizing Abell-Tersoff bond-order potential with explicit high-order many-body correlations for robust extrapolation of potential energy surfaces
This paper introduces a semiparametric interatomic potential that generalizes the Abell-Tersoff bond-order model with explicit high-order many-body correlations and chemically informed constraints, achieving interpolation accuracy comparable to machine-learning potentials while significantly improving robustness in extrapolating to unseen high-pressure and high-temperature configurations.