I know that in non-periodic codes such as Gaussian the fluorescence spectra of molecule can be calculated in the following manner.
- Relax geometry
- TD-DFT to find excited state
- Relax excited state geometry
- TD-DFT again to find new excited state level
- Vertical emission is step 4 excited state to step 4 ground state
Is this possible to do for bulk / nanoparticle materials in some analogous manner for photoemission spectra? If so, what do we learn in the process?