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 pro...
| Authors | Can Polat, Mustafa Kurban, Erchin Serpedin et al. |
|---|---|
| Primary category | cond-mat.mtrl-sci |
| Published | 14 August 2026 |
| Last updated at source | 14 August 2026 |
Silytics shows public metadata from arXiv and links to the original. Information may be incomplete or out of date. Last refreshed 17 October 2026. Licenses and terms of the original apply to the work itself. Not financial, legal or professional advice.