Gespeichert in:
| Hauptverfasser: | , , , |
|---|---|
| Format: | Preprint |
| Veröffentlicht: |
2022
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| Schlagworte: | |
| Online-Zugang: | https://arxiv.org/abs/2202.06064 |
| Tags: |
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Inhaltsangabe:
- Real-time time-dependent density functional theory (RT-TDDFT) can in principle access the whole absorption spectrum of a many-electron system exposed to a narrow pulse. However, this requires an accurate and efficient propagator for the numerical integration of the time-dependent Kohn-Sham equation. While a low-order time propagator is already sufficient for the low-lying valence absorption spectra, it is no longer the case for the X-ray absorption spectra (XAS) of systems composed even only of light elements, for which the use of a high-order propagator is indispensable. It is then crucial to choose a largest possible time step and a shortest possible simulation time, so as to minimize the computational cost. To this end, we propose here a robust AutoPST approach to determine automatically (Auto) the propagator (P), step (S), and time (T) for relativistic RT-TDDFT simulations of XAS.