TY - JOUR
T1 - When Long-Range Interactions Break ML Potentials: A Failure Mode Study of Charge-Transfer Sensitivity
AU - Peter Novak
AU - Jana Svoboda
JF - Journal of Computational and Data-Driven Materials Engineering
JO - J. Comput. Data-Driven Mater. Eng.
SN - 3149-9368
Y1 - 2024
VL - 3
IS - 2
DO - 10.68159/r230853048
SP - 37
N2 - Machine learning interatomic potentials achieve high accuracy at molecular-dynamics scales but rely on local descriptors that truncate long-range interactions. In charge-transfer-sensitive materials, where electrostatics decay as 1/r, this assumption fails. The resulting mismatch produces systematic errors, including non-convergent energies, force discontinuities, unstable charge distributions, oxidation-state ambiguity, suppressed ionic transport, and collapsed dielectric response. These effects are not incidental but arise directly from the absence of global electrostatic coupling. This work presents a failure-mode analysis that links these breakdowns to their physical origin and introduces practical diagnostics based on standard simulation outputs. It further outlines mitigation strategies that restore long-range physics through electrostatic solvers, charge equilibration, multipole representations, and hybrid architectures. By establishing when and why locality fails, the study defines the minimal requirements for charge-transfer-aware machine learning potentials and provides a pathway toward reliable simulation of ionic and polar materials.
UR - https://iamrp.net/r230853048
ER -