Relativistic Time-Dependent Density Functional Theory and Excited States Calculations for the Zinc Dimer

Abstract EN

I present a time-dependent density functional study of the 20 low-lying excited states as well the ground states of the zinc dimer Zn2, analyze its spectrum obtained from all electrons calculations performed using time-depended density functional with a relativistic 4-component and relativistic spin-free Hamiltonian as implemented in Dirac-Package, and show a comparison of the results obtained from different well-known and newly developed density functional approximations, a comparison with the literature and experimental values as far as available.

The results are very encouraging, especially for the lowest excited states of this dimer.

However, the results show that long-range corrected functionals such as CAMB3LYP gives the correct asymptotic behavior for the higher states, and for which the best result is obtained.

A comparable result is obtained from PBE0 functional.

Spin-free Hamiltonian is shown to be very efficient for relativistic systems such as Zn2.