论文标题
超出常规方法的X射线吸收光谱中的疾病效应的处理
Treatment of disorder effects in X-ray absorption spectra beyond the conventional approach
论文作者
论文摘要
静态和热疾病的贡献是从扩展的X射线吸收良好结构（EXAFS）准确确定原子结构的最大挑战之一。尽管有许多公认的方法可以解决此问题，这些方法在EXAFS数据分析中广泛使用，但是当将其应用于吸收原子周围的外部配位壳时，它们通常会提供较少准确的结果。在这种情况下，已知基于分子动力学和反向蒙特卡洛模拟的先进技术更合适：这里审查了它们的优势和劣势。
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.
