Speaker
Prof.
Muneaki Kamiya
(Gifu University)
Description
In this work, we have developed the two-component relativistic time-dependent density functional theory with spin–orbit interactions to calculate linear response properties and excitation energies. The approach is implemented in the NTChem program. The two-component relativistic TDDFT with spin–orbit interactions was successfully applied to the calculation of the frequency-dependent polarizabilities and the excitation spectra of several molecules containing heavy atoms.
