Broadening and weighting for simulated spectra
- Apply Gaussian and Lorentzian broadening to data from ab initio
calculations. The two main intended applications are
- Broadening of electronic density-of-states to simulate photoemission spectroscopy (PES) data. Orbital contributions may also be weighted to account for the frequency-dependent photoionisation cross-section.
- Application of Lorentzian instrumental broadening to simulated Raman spectra from DFPT calculations.
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