<div>Dear community,</div><div><br /></div><div>I am calculating the absorption spectra for a silver chain using both linear response (TDDFPT) and real-time propagation implemented in CP2K 9.1. Within the RT propagation, I apply a delta kick in all three directions and then take the Fourier transform of the dipole moment and get the average (over three directions) spectrum that is in a very good agreement with the literature. In particular, with another GGA linear-response calculation with the Gaussian code (image attached, top - my results, bottom - reference). Within the TDDFPT approach, I calculate the oscillator strength which should give the same frequencies as the real-time approach, but it doesn't. In the figure attached, the oscillator strength is plotted with impulses. I tested many different parameters but LR never agrees with RT. I also tested a simpler system, a water molecule, and got a better agreement between the two methods, but still not as perfect as here, for instance: https://nwchemgit.github.io/RT-TDDFT.html#absorption-spectrum-of-water</div><div><br /></div><div>I would appreciate any help or suggestion. I attach both RT and LR input files used to obtain the results on the figure.</div><div><br /></div><div>Best regards,</div><div><br /></div><div>Natalia<br /></div>
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