First-principles description of pumped inelastic X-ray scattering: example of K-edge RIXS in graphite
Abstract
We present an ab initio framework for predicting resonant inelastic X-ray scattering (RIXS) in optically pumped materials. Our methodology is based on the Kramers-Heisenberg formula for the double-differential cross section formulated using the results of the Bethe-Salpeter equation (BSE) from many-body perturbation theory. To extend this approach to the time domain, we incorporate non-equilibrium charge-carrier distributions obtained from real-time, time-dependent density-functional theory (RT-TDDFT). Generalizing the RIXS implementation with respect to arbitrary polarizations, allows us to consider different orientations of incoming and outgoing light. We demonstrate our method's capabilities by studying RIXS at the K-edge of graphite for various non-equilibrium charge-carrier distributions, representing different delay times after optical pumping. Our results reveal angular dependencies in π- and σ-orbital-derived spectral regions, in good agreement with experiment.
Versions
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BibTeX
@misc{richter2026firstprinciples,
title = {{First-principles description of pumped inelastic X-ray scattering: example of K-edge RIXS in graphite}},
author = {Elias Richter and Benedikt Maurer and Claudia Draxl},
howpublished = {arXiv},
year = {2026},
month = oct,
doi = {10.48550/arxiv.2606.09440},
eprint = {2606.09440},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2606.09440},
note = {CC BY 4.0},
}
RIS
TY - UNPB
TI - First-principles description of pumped inelastic X-ray scattering: example of K-edge RIXS in graphite
AU - Elias Richter
AU - Benedikt Maurer
AU - Claudia Draxl
PY - 2026
DA - 2026/10/02
PB - arXiv
DO - 10.48550/arxiv.2606.09440
UR - https://arxiv.org/abs/2606.09440
AB - We present an ab initio framework for predicting resonant inelastic X-ray scattering (RIXS) in optically pumped materials. Our methodology is based on the Kramers-Heisenberg formula for the double-differential cross section formulated using the results of the Bethe-Salpeter equation (BSE) from many-body perturbation theory. To extend this approach to the time domain, we incorporate non-equilibrium charge-carrier distributions obtained from real-time, time-dependent density-functional theory (RT-TDDFT). Generalizing the RIXS implementation with respect to arbitrary polarizations, allows us to consider different orientations of incoming and outgoing light. We demonstrate our method's capabilities by studying RIXS at the K-edge of graphite for various non-equilibrium charge-carrier distributions, representing different delay times after optical pumping. Our results reveal angular dependencies in π- and σ-orbital-derived spectral regions, in good agreement with experiment.
ER -