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arXiv · 2103.07546

Real-space Green's function approach for x-ray spectra at finite temperature

Tun S. Tan·J. J. Kas·J. J. Rehr
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Abstract

There has been considerable interest in properties of condensed matter at finite temperature, including non-equilibrium behavior and extreme conditions up to the warm dense matter regime. Such behavior is encountered, e.g., in experimental time resolved x-ray absorption spectroscopy (XAS) in the presence of intense laser fields. In an effort to simulate such behavior, we present an approach for calculations of finite-temperature x-ray absorption spectra in arbitrary materials, using a generalization of the real-space Green's function formalism. The method is incorporated as an option in the core-level x-ray spectroscopy code FEFF10. To illustrate the approach, we present calculations for several materials together with comparisons to experiment and with other methods.

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Tun S. Tan, J. J. Kas, J. J. Rehr. 2021-03-12. Real-space Green's function approach for x-ray spectra at finite temperature. https://doi.org/10.1103/physrevb.104.035144

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