Abstract The contribution of static and thermal disorder is one of the largest challenges for the accurate determination of the atomic structure from the extended X-ray absorption fine structure (EXAFS). Although there are a number of generally accepted approaches to solve this problem, which are widely used in the EXAFS data analysis, they often provide less accurate results when applied to outer coordination shells around the absorbing atom. In this case, the advanced techniques based on the molecular dynamics and reverse Monte Carlo simulations are known to be more appropriate: their strengths and weaknesses are reviewed here.

中文翻译：

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超越传统方法处理 X 射线吸收光谱中的无序效应

摘要 静态和热无序的贡献是从扩展 X 射线吸收精细结构 (EXAFS) 准确确定原子结构的最大挑战之一。尽管有许多普遍接受的方法来解决这个问题，这些方法广泛用于 EXAFS 数据分析，但当应用于吸收原子周围的外部配位壳时，它们通常提供不太准确的结果。在这种情况下，已知基于分子动力学和反向蒙特卡罗模拟的先进技术更合适：此处回顾了它们的优点和缺点。