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

TL;DR

This paper introduces a generalized real-space Green's function method for calculating finite-temperature x-ray absorption spectra in various materials, enhancing the simulation of non-equilibrium and extreme condition behaviors.

Contribution

It extends the FEFF10 code to include finite-temperature effects in x-ray spectra calculations, enabling more accurate modeling of warm dense matter and non-equilibrium states.

Findings

Successful implementation in FEFF10 code.

Good agreement with experimental data.

Applicable to a wide range of materials.

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.