Self-Adaptive Real-Time Time-Dependent Density Functional Theory for X-ray Absorptions
arXiv:2202.06064 · doi:10.1063/5.0106250
Abstract
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.
arXiv comment40 pages, 10 figures, 3 tables
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Cited by in corpus (3)
- Density Functional Theory for Electronic Excited States
- Accurate Relativistic Real-Time Time-Dependent Density Functional Theory for Valence and Core Attosecond Transient Absorption Spectroscopy
- Fast simulation of soft x-ray near-edge spectra using a relativistic state-interaction approach: Application to closed-shell transition metal complexes