Ikuma Kohata

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.