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

Figure 1

(a) Zn₂ PBE functional, with SFH (left) ground state (lowest curve) and 8 lowest excited state (corresponding to the two asymptotes (4𝑠²𝑆¹ + 4𝑠4𝑝𝑃¹) lower ones, and (4𝑠²𝑆¹ + 4𝑠4𝑝𝑃^𝑣) upper ones. And (b) accordingly the 16 excited states with the same asymptotes using 4-component DCH. Numbering in brackets shows the correspondence between states of (a) and (b).

(a)

(b)