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

Tan, Tun S.; Kas, J. J.; Rehr, J. J.

doi:10.1103/physrevb.104.035144

Title: Real-space Green's function approach for x-ray spectra at high temperature

Journal Article · Fri Jul 23 00:00:00 EDT 2021 · Physical Review. B

DOI:https://doi.org/10.1103/physrevb.104.035144· OSTI ID:1850184

Tan, Tun S. ^[1]; Kas, J. J. ^[1];

^[1]

Univ. of Washington, Seattle, WA (United States)

There has been considerable interest in properties of condensed matter at high temperature, including nonequilibrium 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 in the presence of intense laser fields. In an effort to simulate such behavior, we present an approach for calculations of high-temperature x-ray absorption spectra in arbitrary materials, using a generalization of the real-space Green's function formalism. Here, 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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Research Organization:: Univ. of Washington, Seattle, WA (United States); Stanford Univ., CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE)

Grant/Contract Number:: FG02-97ER45623; AC02-76SF00515

OSTI ID:: 1850184

Alternate ID(s):: OSTI ID: 1975531

Journal Information:: Physical Review. B, Vol. 104, Issue 3; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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