X射线驻波实验结构自动优化的一种有效算法
An Efficient Algorithm for Automatic Structure Optimization in X-ray Standing-Wave Experiments
摘要：
X射线驻波光电发射实验涉及多层样品正在成为独特的探针的掩埋界面，是普遍存在的当前设备和材料的研究。这样的数据需要对它们的分析进行结构优化过程，将实验与理论进行比较，这并不简单。在这项工作中，我们提出了一个新的计算机程序，用于优化分析的驻波数据，称为SWOPT，自动化这种尝试和错误的优化过程。该程序包括一种算法，该算法是为计算量大的问题开发的：所谓的黑盒模拟优化。它还包括Yang X射线光学程序（YXRO）的更有效版本[Yang，S.- H、格雷，A.X.，凯泽，上午，Mun，B.S.，出售，不列颠哥伦比亚省，Koreans，J.B.，Fadley，C.S.，J.Appl.Phys.113，1（2013）]，其比原始版本快大约一个数量级。在优化过程中不需要人工交互。我们在真实和假设的问题上测试了我们的优化算法，并表明它比随机搜索方法更快地找到更好的解决方案。根据样品结构的不同，在现代笔记本电脑上的总优化时间从几分钟到几小时不等，并且可以比相应的手动优化快100倍。这些速度使SWOPT程序成为同步加速器实验期间实时分析数据的宝贵工具。
英文摘要：
X-ray standing-wave photoemission experiments involving multilayered samples are emerging as unique probes of the buried interfaces that are ubiquitous in current device and materials research. Such data require for their analysis a structure optimization process comparing experiment to theory that is not straightforward. In this work, we present a new computer program for optimizing the analysis of standing-wave data, called SWOPT, that automates this trial-and-error optimization process. The program includes an algorithm that has been developed for computationally expensive problems: so-called black-box simulation optimizations. It also includes a more efficient version of the Yang X-ray Optics Program (YXRO) [Yang, S.-H., Gray, A.X., Kaiser, A.M., Mun, B.S., Sell, B.C., Kortright, J.B., Fadley, C.S., J. Appl. Phys. 113, 1 (2013)] which is about an order of magnitude faster than the original version. Human interaction is not required during optimization. We tested our optimization algorithm on real and hypothetical problems and show that it finds better solutions significantly faster than a random search approach. The total optimization time ranges, depending on the sample structure, from minutes to a few hours on a modern laptop computer, and can be up to 100x faster than a corresponding manual optimization. These speeds make the SWOPT program a valuable tool for realtime analyses of data during synchrotron experiments.
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