Author

Ikuma Kohata

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Preprint Aug 2026

Generalizing Abell-Tersoff bond-order potential with explicit high-order many-body correlations for robust extrapolation of potential energy surfaces

A semiparametric interatomic potential is introduced based on a generalization of the Abell--Tersoff bond-order potential, incorporating a chemically informed functional form and explicit high-order many-body correlations to address this challenge of reliability for out-of-distribution configurations far beyond the training domain.

Ikuma Kohata · 0 citations