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

  title={Highly accurate prediction of material optical properties based on density functional theory},
  author={Mitsutoshi Nishiwaki and Hiroyuki Fujiwara},
  journal={arXiv: Materials Science},
Theoretical material investigation based on density functional theory (DFT) has been a breakthrough in the last century. Nevertheless, the optical properties calculated by DFT generally show poor agreement with experimental results particularly when the absorption-coefficient ({\alpha}) spectra in logarithmic scale are compared. In this study, we have established an alternative DFT approach (PHS method) that calculates highly accurate {\alpha} spectra, which show remarkable agreement with… 
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