perturbopy.postproc.utils.spectra_trans_abs.compute_trans_abs

perturbopy.postproc.utils.spectra_trans_abs.compute_trans_abs(elec_dyna_run, hole_dyna_run, de_grid=0.02, energy_grid_max=None, eta=0.02, save_npy=True, tr_dipoles_sqr=None)

Compute the transient absorption spectrum from the electron and hole dynamics simulations. The data is saved in the current directory as numpy binary files (.npy).

Parameters:

  • elec_dyna_run (DynaRun) – Object containing the results of the electron dynamics simulation.

  • hole_dyna_run (DynaRun) – Object containing the results of the hole dynamics simulation.

  • de_grid (float) – Energy grid spacing for the transient absorption spectrum. Affects the calculation time.

  • energy_grid_max (float) – Maximum probe energy for the spectrum. If None, the maximum band energy difference (condunction-valence) is used. Minimum probe energy is always the bandgap.

  • eta (float) – Broadening parameter for the Gaussian delta functions applied to the energy grid.

  • save_npy (bool) – Save the data as numpy binary files (.npy).

Returns:

  • time_grid (np.ndarray) – Time grid for the transient absorption spectrum.

  • trans_abs_energy_grid (np.ndarray) – Energy grid for the transient absorption spectrum.

  • dA_elec (np.ndarray) – Electron contribution to the transient absorption spectrum. Shape (num_energy_points, num_steps).

  • dA_hole (np.ndarray) – Hole contribution to the transient absorption spectrum. Shape (num_energy_points, num_steps).

  • tr_dipoles_sqr (np.ndarray) – Transition dipoles squared, valence-to-conduction for each k-point and band. Currently, the k-grid for dipoles must match the one for electrons. Experimental feature.