[QE-users] Excitation energies without osciallator strengths

[Timrov Iurii]

Dear Eric,

The turboDavidson program generates a file with the energies (eigenvalues of the Liouvillian superoperator) at which you have peaks in the spectrum, and the corresponding intensities. If the intensities of some peaks are low compared to the intensity of the other peaks, and if you use large spectrum broadening,  you will not see them in the spectrum.

HTH

Iurii


----------------------------------------------------------
Dr. Iurii TIMROV
Tenure-track scientist
Laboratory for Materials Simulations (LMS)
Paul Scherrer Institut (PSI)
CH-5232 Villigen, Switzerland
+41 56 310 62 14
https://www.psi.ch/en/lms/people/iurii-timrov
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Erik Schultheis via users <users at lists.quantum-espresso.org>
Sent: Monday, December 9, 2024 15:19
To: users at lists.quantum-espresso.org <users at lists.quantum-espresso.org>
Subject: [QE-users] Excitation energies without osciallator strengths


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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