Figure 21.

(a) Workflow and dependencies of the RhoDyn module. Here, H_CI, V_SOC, and U_ext(t) are the time-independent CI Hamiltonian responsible for electron correlation effects, SOC, and time-dependent external potential; for details, see ref (393). (b) Populations of ground, singlet, and triplet states of TiCl₄ molecule after the excitation with ultrashort X-ray pulse (pulse envelope shown as a shaded gray area). (c) Response of the dipole moment for the same case. (d) Linear XAS obtained as the Fourier transform of the dipole moment (pulse in energy domain shown as gray dashed line).