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虚时域中基于f和规则的X射线汤姆逊散射绝对强度

X-ray Thomson scattering absolute intensity from the f-sum rule in the imaginary-time domain.

作者信息

Dornheim T, Döppner T, Baczewski A D, Tolias P, Böhme M P, Moldabekov Zh A, Gawne Th, Ranjan D, Chapman D A, MacDonald M J, Preston Th R, Kraus D, Vorberger J

机构信息

Center for Advanced Systems Understanding (CASUS), 02826, Görlitz, Germany.

Helmholtz-Zentrum Dresden-Rossendorf (HZDR), 01328, Dresden, Germany.

出版信息

Sci Rep. 2024 Jun 22;14(1):14377. doi: 10.1038/s41598-024-64182-6.

DOI:10.1038/s41598-024-64182-6
PMID:38909077
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC11193768/
Abstract

We present a formally exact and simulation-free approach for the normalization of X-ray Thomson scattering (XRTS) spectra based on the f-sum rule of the imaginary-time correlation function (ITCF). Our method works for any degree of collectivity, over a broad range of temperatures, and is applicable even in nonequilibrium situations. In addition to giving us model-free access to electronic correlations, this new approach opens up the intriguing possibility to extract a plethora of physical properties from the ITCF based on XRTS experiments.

摘要

我们提出了一种基于虚时关联函数(ITCF)的f和规则,用于对X射线汤姆逊散射(XRTS)光谱进行归一化的形式上精确且无需模拟的方法。我们的方法适用于任何集体程度,在很宽的温度范围内,甚至适用于非平衡情况。除了让我们能够无模型地获取电子关联外,这种新方法还开辟了一种有趣的可能性,即基于XRTS实验从ITCF中提取大量物理性质。

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Phys Rev Lett. 2023 Aug 25;131(8):085101. doi: 10.1103/PhysRevLett.131.085101.
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X-ray Thomson scattering spectra from density functional theory molecular dynamics simulations based on a modified Chihara formula.
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Phys Rev E. 2023 Jun;107(6-2):065207. doi: 10.1103/PhysRevE.107.065207.
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J Chem Phys. 2023 Jul 7;159(1). doi: 10.1063/5.0152126.
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