Herein
we report a thorough ab initio investigation targeting the
optical and electronic properties of 14 binary, ternary, and quaternary
compounds (CuInSe2, CuGaSe2, ZnO, ZnS, CuAlSe2, CuInS2, AgInSe2, CuGaS2, AgAlSe2, AgGaSe2, CdIn2S4, Cu2SnZnSe4 (CZTSe), CdS, and α-SiO2 (quartz)) and 1 elemental solid: C (diamond). To perform
the present benchmark, different classes of functionals have been
chosen in order to sample modern computational methods (e.g., GGA,
global hybrids PBE0 and B3LYP, screened hybrid functional HSE, and
many-body methods). Our results demonstrate that the PBE-GGA functional
reproduces the structure well but is unable to predict optoelectronic
properties. However, B3LYP is the worst performing functional for reproducing the
structure but, astonishingly, provides accurate band gaps. PBE0 and
HSE usually overestimate and underestimate band gaps, respectively.
Single-shot many-body calculations (G0W0) were
tested on top of the PBE structure and density for several compounds.