howto:delta_kick
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| howto:delta_kick [2023/10/10 07:36] – [Analyzing the results] glebreton | howto:delta_kick [2023/10/16 16:15] – oschuett | ||
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| ====== How to run a Real-Time TDDFT calculation for absorption spectroscopy using $\delta$-kick ====== | ====== How to run a Real-Time TDDFT calculation for absorption spectroscopy using $\delta$-kick ====== | ||
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| + | Note: this tutorial is still under construction | ||
| This tutorial shows how to run a Real-Time Time-Dependent DFT calculation using the so-called $\delta$-kick approach to compute absorption electronic spectra. | This tutorial shows how to run a Real-Time Time-Dependent DFT calculation using the so-called $\delta$-kick approach to compute absorption electronic spectra. | ||
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| - CP2K input file overview | - CP2K input file overview | ||
| - | Then, the link between the CP2K output (time-dependent dipole moment) and the quantity targetted (the absorption spectra in the frequency domain) is performed in this jupyter notebook: {{ : | + | Then, the link between the CP2K output (time-dependent dipole moment) and the quantity targetted (the absorption spectra in the frequency domain) is performed in this jupyter notebook: {{: |
| Of course, one can use its own script and method. Yet, as these analyses present some subtilities, | Of course, one can use its own script and method. Yet, as these analyses present some subtilities, | ||
howto/delta_kick.txt · Last modified: 2024/02/24 10:00 by oschuett