Skip to content

2 papers indexed here

We haven’t gathered this author’s papers yet. Follow them and we’ll fetch their work.

Not the right person? Other researchers publish under this name.

Preprint Aug 2026

When do machine-learned exchange-correlation improvements inherit into density-functional tight binding?

Machine-learned exchange-correlation functionals correct band gaps at near-semilocal cost, while density-functional tight binding reaches the $10^3$-$10^6$-atom regime; combining them assumes that a better parent yields a better parameterization, but we show it does not. Current-generation functionals are orbital-dependent generalized Kohn-Sham operators, whereas the parameterization channel is built on a multiplicative potential, preventing exact representation. Using the transfer ratio, the surviving fraction of a parent-level change, we find anti-transfer: coherently negative ratios across four covalent semiconductors move the gap in the wrong direction, consistent with a molecular proxy and an r$^2$SCAN control. The minimal-basis overgap is dominated by the on-site convention rather than basis incompleteness; correcting the on-site block removes most of it, while one $d$-polarization shell closes a further $16$-$40%$, depending on the placement of the empty $d$ level, which no free-atom eigenvalue uniquely fixes. Occupied-manifold enhancements, ionic and closed-shell repulsive potentials, and rocksalt-oxide gaps inherit, whereas elemental and III-V covalent networks inherit neither gaps nor repulsive potentials and oxide networks inherit only the latter. We screen 23 elements and release the parameter sets, showing that the transfer ratio provides a cheap pre-test before any parameterization campaign.

Can Polat, Mustafa Kurban, E. Serpedin et al. · 0 citations
Preprint Jul 2026

Grounded verification of chemical and materials reasoning: detection is the bottleneck

This work shows that deterministic, database-grounded verification catches and repairs errors selectively, and that the binding constraint is detection rather than repair, and that the binding constraint is detection rather than repair.

Can Polat, Mustafa Kurban, E. Serpedin et al. · 0 citations