Relativistic local hybrid functionals and their impact on 1s core orbital energies.

@article{Maier2020RelativisticLH,
  title={Relativistic local hybrid functionals and their impact on 1s core orbital energies.},
  author={Toni M Maier and Yasuhiro Ikabata and H. Nakai},
  journal={The Journal of chemical physics},
  year={2020},
  volume={152 21},
  pages={
          214103
        }
}
  • Toni M Maier, Yasuhiro Ikabata, H. Nakai
  • Published 2020
  • Chemistry, Medicine
  • The Journal of chemical physics
  • In this work, we report the first relativistic density functional theory calculations using relativistic local hybrid functionals. Besides outlining the construction of relativistic local hybrid exchange within a two-component-relativistic framework based on the picture-change transformation of the density matrix and a recently developed relativistic iso-orbital indicator, we investigate the influence of two-electron-relativistic effects, using relativistic functional ingredients in local… CONTINUE READING

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