When do machine-learned exchange-correlation improvements inherit into density-functional tight binding?
This paper demonstrates that improvements from machine-learned exchange-correlation functionals do not automatically transfer to density-functional tight binding due to fundamental incompatibilities between orbital-dependent operators and multiplicative potentials, often resulting in "anti-transfer" where band gaps worsen, while identifying specific structural components like on-site blocks and polarization shells that must be optimized to achieve successful parameterization.