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Dear Eric,</div>
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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. </div>
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HTH</div>
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Iurii</div>
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Dr. Iurii TIMROV</div>
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Tenure-track scientist</div>
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Paul Scherrer Institut (PSI)</div>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Erik Schultheis via users <users@lists.quantum-espresso.org><br>
<b>Sent:</b> Monday, December 9, 2024 15:19<br>
<b>To:</b> users@lists.quantum-espresso.org <users@lists.quantum-espresso.org><br>
<b>Subject:</b> [QE-users] Excitation energies without osciallator strengths</font>
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<p class="x_MsoNormal">Hello everyone,</p>
<p class="x_MsoNormal"> </p>
<p class="x_MsoNormal"><span lang="EN-US">I am interested in using TDDFT to obtain excitation energies. For this Quantum ESPRESSO provides the TurboTDDFT programs (<strong><span style="font-family:"Calibri",sans-serif; font-weight:normal">turbo_lanczos.x</span></strong>,
<strong><span style="font-family:"Calibri",sans-serif; font-weight:normal">turbo_spectrum.x</span></strong>,
<strong><span style="font-family:"Calibri",sans-serif; font-weight:normal">turbo_davidson.x).</span></strong></span></p>
<p class="x_MsoNormal"><span lang="EN-US">I have used <strong><span style="font-family:"Calibri",sans-serif; font-weight:normal">turbo_lanczos.x</span></strong><b>
</b>and<b> </b><strong><span style="font-family:"Calibri",sans-serif; font-weight:normal">turbo_spectrum.x programs to obtain absorption spectra. These spectra show excitation energies scaled by the oscillator strength for a user-defined energy range.</span></strong></span></p>
<p class="x_MsoNormal"><span lang="EN-US">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?</span></p>
<p class="x_MsoNormal"><span lang="EN-US"> </span></p>
<p class="x_MsoNormal"><span lang="EN-US">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 <strong><span style="font-family:"Calibri",sans-serif; font-weight:normal">turbo_lanczos does not.</span></strong></span></p>
<p class="x_MsoNormal"><span lang="EN-US"> </span></p>
<p class="x_MsoNormal"><span lang="EN-US">Best regards</span></p>
<p class="x_MsoNormal"><span lang="EN-US">Erik</span></p>
<p class="x_MsoNormal"><span lang="EN-US"> </span></p>
<p class="x_MsoNormal" style="line-height:14.0pt"><span lang="EN-US" style="font-size:10.0pt; font-family:"Arial",sans-serif; color:dimgray">#CallMeByMyFirstName</span></p>
<p class="x_MsoNormal" style="text-autospace:none"><b><span lang="EN-US" style="font-size:10.0pt; font-family:"Arial",sans-serif; color:dimgray"> </span></b></p>
<p class="x_MsoNormal" style="text-autospace:none"><b><span lang="EN-US" style="font-size:10.0pt; font-family:"Arial",sans-serif; color:dimgray">German Aerospace Center</span></b><span lang="EN-US" style="font-size:10.0pt; font-family:"Arial",sans-serif; color:dimgray">
(DLR)</span></p>
<p class="x_MsoNormal" style="line-height:16.0pt; text-autospace:none"><span lang="EN-US" style="font-size:8.5pt; font-family:"Arial",sans-serif; color:dimgray">Institute of Materials Research</span><span lang="EN-US" style="font-size:8.5pt; font-family:"Arial",sans-serif; color:dimgray">
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<p class="x_MsoNormal" style="line-height:16.0pt; text-autospace:none"><span lang="EN-US" style="font-size:8.5pt; font-family:"Arial",sans-serif; color:dimgray">Linder Höhe | 51147 Cologne</span></p>
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<p class="x_MsoNormal" style="text-autospace:none"><b><span lang="EN-US" style="font-size:10.0pt; font-family:"Arial",sans-serif; color:dimgray">Erik Schultheis M. Sc.</span></b><span lang="EN-US" style="font-size:10.0pt; font-family:"Arial",sans-serif; color:dimgray"></span></p>
<p class="x_MsoNormal" style="line-height:16.0pt; text-autospace:none"><span lang="EN-US" style="font-size:8.5pt; font-family:"Arial",sans-serif; color:dimgray">Metallic and Hybrid Materials</span></p>
<p class="x_MsoNormal" style="line-height:16.0pt; text-autospace:none"><span lang="EN-US" style="font-size:8.5pt; font-family:"Arial",sans-serif; color:dimgray">Telephone: +49 (0) 2203 601 1311</span></p>
<p class="x_MsoNormal" style="line-height:16.0pt; text-autospace:none"><span style="font-size:8.5pt; font-family:"Arial",sans-serif; color:dimgray"><a href="mailto:erik.schultheis@dlr.de">erik.schultheis@dlr.de</a> |
<a href="https://www.linkedin.com/in/erik-schultheis-930549243/">LinkedIn</a></span></p>
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