[QE-users] Excitation energies without osciallator strengths

[Erik.Schultheis at dlr.de]

Hello everyone,

I am interested in using TDDFT to obtain excitation energies. For this Quantum ESPRESSO provides the TurboTDDFT programs (turbo_lanczos.x, turbo_spectrum.x, turbo_davidson.x).
I have used turbo_lanczos.x and turbo_spectrum.x programs to obtain absorption spectra. These spectra show excitation energies scaled by the oscillator strength for a user-defined energy range.
I am now interested in the excitation energies Quantum ESPRESSO calculates, which are the basis for the spectra. This is important to me since some excitation energies might not appear in the spectrum since their oscillator strength is zero but still appear in the theoretical spectrum. To obtain such energies I would like to get access the excitation energies not multiplied with the oscillator strength. Is this possible with Quantum ESPRESSO?

I know that turbo_davidson yields excitation energies listed in its output files, but I am not yet sure if these energies are the energies I seek. Especially, since turbo_davidson requires an energy range specified in its input file and turbo_lanczos does not.

Best regards
Erik

#CallMeByMyFirstName

German Aerospace Center (DLR)
Institute of Materials Research
Linder Höhe | 51147 Cologne

Erik Schultheis M. Sc.
Metallic and Hybrid Materials
Telephone: +49 (0) 2203 601 1311
erik.schultheis at dlr.de<mailto:erik.schultheis at dlr.de> | LinkedIn<https://www.linkedin.com/in/erik-schultheis-930549243/>

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