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Broadening and weighting for simulated spectra

Project description

Apply Gaussian and Lorentzian broadening to data from ab initio

calculations. The two main intended applications are

  1. 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.
  2. Application of Lorentzian instrumental broadening to simulated Raman spectra from DFPT calculations.

Project details

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