arXiv cs.LGAugust 18, 2026
When do machine-learned exchange-correlation improvements inherit into density-functional tight binding?
Excerpt
arXiv:2608.14875v1 Announce Type: cross 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 exac