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Theoretical material investigation based on density functional theory (DFT)has been a breakthrough in the last century. Nevertheless, the opticalproperties calculated by DFT generally show poor agreement with experimentalresults particularly when the absorption-coefficient ({\alpha}) spectra inlogarithmic scale are compared. In this study, we have established analternative DFT approach (PHS method) that calculates highly accurate {\alpha}spectra, which show remarkable agreement with experimental spectra even inlogarithmic scale. In the developed method, the optical function estimated fromgeneralized gradient approximation (GGA) using very high-density k mesh isblue-shifted by incorporating the energy-scale correction by a hybridfunctional and the amplitude correction by sum rule. Our simple approachenables high-precision prediction of the experimental {\alpha} spectra of allsolar-cell materials (GaAs, InP, CdTe, CuInSe2 and Cu2ZnGeSe4) investigatedhere. The developed method is superior to conventional GGA, hybrid functionaland GW methods and has clear advantages in accuracy and computational cost.

Highly accurate prediction of material optical properties based on density functional theory