2026 · arXiv · Preprint

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

Can Polat , Mustafa Kurban , Erchin Serpedin , Hasan Kurban

Research highlights

Testing whether functional improvements transfer into DFTB

Measure how much of a parent functional's improvement survives tight-binding parameterization.

Why we investigated it

A better exchange-correlation functional does not automatically yield better parameters through a restricted representation channel.

What the work contributes

The transfer ratio tracks inherited changes, with controls on on-site conventions, polarization, and material families.

What the evidence shows

The study reports negative transfer for gaps across four covalent semiconductors, alongside inheritance in other tested settings, and screens 23 elements.

Build on this work

Use the transfer-ratio pre-test before a parameterization campaign and consult the paper's released parameter sets for the evaluated cases.

  • Density-functional tight binding
  • Exchange-correlation
  • Parameter transfer
  • Electronic structure
Abstract
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.
Cite
@misc{polat2026when,
  title = {When do machine-learned exchange-correlation improvements inherit into density-functional tight binding?},
  author = {Can Polat and Mustafa Kurban and Erchin Serpedin and Hasan Kurban},
  year = 2026,
  journal = {arXiv},
  doi = {10.48550/arxiv.2608.14875},
  url = {https://arxiv.org/pdf/2608.14875},
}