论文标题
总反射高能正电子衍射（TRHEPD）的两阶段数据分析方法
A two-stage data-analysis method for total-reflection high-energy positron diffraction (TRHEPD)
论文作者
论文摘要
总反射高能正电子衍射（TRHEPD）是一种确定表面结构的新型实验方法，在慢速正电子设施，材料结构科学研究所，高能加速器研究组织（KEK）已广泛开发。在本文中，提出了两阶段的数据分析方法。数据分析基于一个反问题，在该问题中，表面结构的原子位置是根据实验衍射数据（摇摆曲线）确定的。相关的正向问题通过偏微分方程的数值解解决了正电子的量子散射。在当前的两个阶段方法中，第一阶段是基于网格的全局搜索，第二阶段是本地搜索原子安排的独特候选者。数值问题在超级计算机上解决
Total-reflection high-energy positron diffraction (TRHEPD) is a novel experimental method for the determination of surface structure, which has been extensively developed at the Slow Positron Facility, Institute of Materials Structure Science, High Energy Accelerator Research Organization (KEK). In this paper, a two-stage data-analysis method is proposed. The data analysis is based on an inverse problem in which the atomic positions of a surface structure are determined from the experimental diffraction data (rocking curves). The relevant forward problem is solved by the numerical solution of the partial differential equation for quantum scattering of the positron. In the present two-stage method, the first stage is a grid-based global search and the second stage is a local search for the unique candidate for the atomic arrangement. The numerical problem is solved on a supercomputer
