Parameterization protocol and refinement strategies for accurate and transferable analytic bond-order potentials: Application to Re

• DOI: 10.48550/arxiv.2303.06482
• Publication Date: 2023-01-01
• Authors: Aparna P. A. Subr...; Jan Jenke; Alvin Noe Ladines; Ralf Drautz; Thomas Hammerschmidt
• Keywords: Hamiltonian (control theory); Transferability

Interatomic potentials provide a means to simulate extended length and time scales that are outside the reach of ab initio calculations. The development an interatomic potential for particular material requires optimization parameters functional form potential. We present parameterization protocol analytic bond-order (BOP) physically transparent computationally efficient description interaction. BOP follows derivation along coarse-graining electronic structure from density-functional theory (DFT) tight-binding (TB) bond model BOPs. In particular, it starts TB obtained by downfolding DFT eigenstates two-atomic molecules $sd$-valent minimal basis. This Hamiltonian is combined with pairwise repulsion obtain initial binding energy relation. $s$ electrons then removed instead represented isotropic embedding term. final step, remaining $d$-$d$ interaction, pair term optimized simultaneously. demonstrate application this leads basic Re good transferability. discuss different strategies refine towards global transferability or local accuracy. homogeneous samplings structural phase-space in map atomic environments can be used systematically increase also influence training data-weighting on accuracy refinements Pareto-front analysis suggest further requirements select BOP. shown compared DFT.