Simulation of attosecond transient soft x-ray absorption in solids using generalized Kohn–Sham real-time time-dependent density functional theory

Pemmaraju, C. D.

doi:10.1088/1367-2630/aba76c

Title: Simulation of attosecond transient soft x-ray absorption in solids using generalized Kohn–Sham real-time time-dependent density functional theory

Journal Article · Sat Aug 01 00:00:00 EDT 2020 · New Journal of Physics

DOI:https://doi.org/10.1088/1367-2630/aba76c· OSTI ID:1650217

Time-dependent density functional theory (TDDFT) simulations of transient core-level spectroscopies require a balanced treatment of both valence- and core-electron excitations. To this end, tuned range-separated hybrid exchange-correlation functionals within the generalized Kohn-Sham scheme offer a computationally efficient means of simultaneously improving the accuracy of valence and core excitation energies in TDDFT by mitigating delocalization errors across multiple length-scales. In this work range-separated hybrid functionals are employed in conjunction with the velocity-gauge formulation of real-time TDDFT to simulate static as well as transient soft X-ray near-edge absorption spectra in a prototypical solid-state system, monolayer hexagonal boron nitride, where excitonic effects are important. In the static case, computed soft X-ray absorption edge energies and line shapes are seen to be in good agreement with experiment. Following laser excitation by a pump pulse, soft X-ray probe spectra are shown to exhibit characteristic features of population induced bleaching and transient energy shifts of exciton peaks. The methods outlined in this work therefore illustrate a practical means for simulating attosecond time-resolved core-level spectra in solids within a TDDFT framework.

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Research Organization:: SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-76SF00515; AC02-05CH11231

OSTI ID:: 1650217

Alternate ID(s):: OSTI ID: 1641757

Journal Information:: New Journal of Physics, Journal Name: New Journal of Physics Vol. 22 Journal Issue: 8; ISSN 1367-2630

Publisher:: IOP PublishingCopyright Statement

Country of Publication:: United Kingdom

Language:: English

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Title: Simulation of attosecond transient soft x-ray absorption in solids using generalized Kohn–Sham real-time time-dependent density functional theory

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