### Abstract

In contrast to nonrelativistic density functional theory, the ratio between the von Weizsäcker and the Kohn-Sham kinetic energy density, commonly used as iso-orbital indicator t within exchange-correlation functionals beyond the generalized-gradient level, violates the exact iso-orbital limit and the appropriate parameter range, 0 ≤ t ≤ 1, in relativistic density functional theory. Based on the exact decoupling procedure within the infinite-order two-component method and the Cauchy-Schwarz inequality, we present corrections to the relativistic and the picture-change-transformed nonrelativistic kinetic energy density that restores these exact constraints. We discuss the origin of the new correction terms and illustrate the effectiveness of the current approach for several representative cases. The proposed generalized iso-orbital indicator t_{λ} is expected to be a useful ingredient for the development of relativistic exchange-correlation functionals.

Original language | English |
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Article number | 174114 |

Journal | Journal of Chemical Physics |

Volume | 151 |

Issue number | 17 |

DOIs | |

Publication status | Published - 2019 Nov 7 |

### ASJC Scopus subject areas

- Physics and Astronomy(all)
- Physical and Theoretical Chemistry