Self-Adaptive Real-Time Time-Dependent Density Functional Theory for X-ray Absorptions
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arXiv
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| Main Authors: | , , , |
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| Format: | Preprint |
| Published: |
2022
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| _version_ | 1866909226446618624 |
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| author | Ye, Linfeng Wang, Hao Zhang, Yong Liu, Wenjian |
| author_facet | Ye, Linfeng Wang, Hao Zhang, Yong Liu, Wenjian |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2202_06064 |
| institution | arXiv |
| publishDate | 2022 |
| record_format | arxiv |
| spellingShingle | Self-Adaptive Real-Time Time-Dependent Density Functional Theory for X-ray Absorptions Ye, Linfeng Wang, Hao Zhang, Yong Liu, Wenjian Chemical Physics 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. |
| title | Self-Adaptive Real-Time Time-Dependent Density Functional Theory for X-ray Absorptions |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2202.06064 |