AI-accelerated metallized $\ddot{I}ƒ$-bonding screening for superconductor discovery

Abstract

The computational discovery of phonon-mediated superconductors is hindered by the prohibitive cost of density functional perturbation theory (DFPT). Here, guided by the metallized $\ddot{I}ƒ$-bonding picture, we introduce the $\ddot{I}ƒ$-bonding density of states ($\ddot{I}ƒ$DOS) as an efficient physical descriptor to identify high-transition-temperature ($T_{\mathrm{c}}$) superconductors from density functional theory (DFT)-level electronic structure without explicit DFPT calculations. The evaluation of $\ddot{I}ƒ$DOS can be further accelerated by a deep-learning DFT Hamiltonian method, enabling efficient large-scale screening for superconductors. Screening 2 million materials, we identify B${}_{13}$Se as an ambient-pressure superconductor candidate with predicted $T_{\mathrm{c}}>40$~K, together with a family of high-$T_{\mathrm{c}}$ B${}_{13}X$ candidates, supporting the effectiveness of this discovery strategy. By bridging physics priors with AI acceleration, this study delivers an efficient and generalizable route for computational materials discovery in the AI era.