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Time-dependent density functional theory (TDDFT) simulations of transientcore-level spectroscopies require a balanced treatment of both valence- andcore-electron excitations. To this end, tuned range-separated hybridexchange-correlation functionals within the generalized Kohn-Sham scheme offera computationally efficient means of simultaneously improving the accuracy ofvalence and core excitation energies in TDDFT by mitigating delocalizationerrors across multiple length-scales. In this work range-separated hybridfunctionals are employed in conjunction with the velocity-gauge formulation ofreal-time TDDFT to simulate static as well as transient soft X-ray near-edgeabsorption spectra in a prototypical solid-state system, monolayer hexagonalboron nitride, where excitonic effects are important. In the static case,computed soft X-ray absorption edge energies and line shapes are seen to be ingood agreement with experiment. Following laser excitation by a pump pulse,soft X-ray probe spectra are shown to exhibit characteristic features ofpopulation induced bleaching and transient energy shifts of exciton peaks. Themethods outlined in this work therefore illustrate a practical means forsimulating attosecond time-resolved core-level spectra in solids within a TDDFTframework.

Simulation of attosecond transient soft X-ray absorption in solids using generalized Kohn-Sham real-time TDDFT