Relativistic Time-Dependent Density Functional Theory for Molecular Properties

Abstract

In this review article, we introduce the two-component relativistic time-dependent density functional theory (TDDFT) with spin–orbit interactions to calculate linear response properties and excitation energies. The approach is implemented in the NTChem program. Our implementation is based on a noncollinear exchange–correlation potential presented by Wang et al. In addition, various DFT functionals including the range-separated hybrid functionals have been derived and implemented with the aid of a newly developed computerized symbolic algebra system. The two-component relativistic TDDFT with spin–orbit interactions was successfully applied to the calculation of the frequency-dependent polarizabilities of SnH4 and PbH4 molecules containing heavy atoms and the excitation spectra of a HI molecule.