  The accurate prediction of electronic and optical properties in chalcopyrite
semiconductors has been a persistent challenge for density functional theory
(DFT) based approaches. Addressing this issue, we demonstrate that very
accurate results can be obtained using a non-empirical screened
dielectric-dependent hybrid (DDH) functional. This novel approach showcases its
impressive capability to accurately determine band gaps, optical bowing
parameters, and optical absorption spectra for chalcopyrite systems. What sets
the screened DDH functional apart is its adeptness in capturing the many-body
physics associated with highly localized $d$ electrons. Notably, the accuracy
is comparable to the many-body perturbation based methods (such as $G_0W_0$ or
its various approximations for band gaps and Bethe-Salpeter equation (BSE) on
the top of the $G_0W_0$ or its various approximations for optical spectra) with
less computational cost, ensuring a more accessible application across various
research domains. The present results show the predictive power of the screened
DDH functional, pointing toward promising applications where computational
efficiency and predictive accuracy are crucial considerations. Overall, the
screened DDH functional offers a compelling balance between cost-effectiveness
and precision, making it a valuable tool for future endeavors in exploring
chalcopyrite semiconductors and beyond.
