Collaborative Research: Scientific Software Innovation Institute for Advanced Analysis of X-Ray and Neutron Scattering Data (SIXNS)

网络基础设施办公室、材料研究司和化学司为该奖项提供资金。该奖项支持一项概念化工作，旨在设计一个可持续软件创新研究所，以提高X射线和中子散射科学中的科学计算水平。这个概念化项目将确定用户和设施的优先事项，以服务于美国每年14,000名X射线和中子散射设施用户中的一大部分。该研究所的目标是采用现代计算材料科学方法来预测材料的散射。它将把这些软件工具整合到分散科学家的工作流程中，为他们提供科学发现的新途径。自1980年以来，每一美元的计算机硬件性能每十年增长100倍。在同一时期，这种百万倍的改进与X射线源亮度的增加密切相关，在过去的十年中，中子源的性能增加了十倍。这些改进应乘以可比系数，以说明软件和计算科学方法的改进，以及X射线和中子的光学和探测器的重大改进。这些在计算和散射方面的巨大进步是独立发生的。今天，将它们结合起来做新科学的机会令人兴奋，计算散射科学中有越来越多的工作做到了这一点。今天，这只是美国同步加速器和中子源用户完成的工作的一小部分，但它占了高影响力出版物的不成比例的大比例。概念化过程将塑造和评估研究所在工作流程、不确定性量化、新的发现途径和教育领域的设想活动。研究所的一项重要活动将涉及开发新的计算工作流，为散布科学中的发现打开通道。这可以像提供一个公共环境来比较实验结果和计算材料科学的结果一样直接。计算还有助于对不同类型实验的信息进行组合分析，这些信息通过材料的结构和动力学的基本模型联系在一起。这种综合方法需要使用尚未成为散射科学标准实践的数学方法来评估模型中的不确定性。这个概念化项目将开发一条为计算散射科学获得适当的不确定度分析工具的途径。包括计算材料结构和动力学的工作流程可以允许在更基本的水平上解释实验结果，让科学家探索不能通过实验直接测量的性质，为发现开辟了新的途径。该项目支持材料基因组计划的方方面面。该研究所将带来材料模拟，以培养下一代散射科学家。该研究所旨在扩大参与，特别是妇女在计算科学领域的参与。

SUMMARYThe Office of Cyberinfrastructure, Division of Materials Research, and Chemistry Division contribute funds to this award. This award supports a conceptualization effort to design a Sustainable Software Innovation Institute to elevate the level of scientific computing in X-ray and neutron scattering science. This conceptualization project will define the priorities of users and facilities to serve a significant fraction of the community of 14,000 annual users of X-ray and neutron scattering facilities in the U.S. The Institute aims to adapt modern methods of computational materials science to predict scattering from materials. It would incorporate these software tools into workflows for scattering scientists, giving them new pathways to scientific discovery. Since 1980, the performance per dollar of computer hardware has increased by a factor of 100 every decade. Over the same time period, this million-fold improvement has been closely matched by the increased brilliance of X-ray sources, and in the past decade the performance of neutron sources has increased by a factor of ten. These improvements should be multiplied by comparable factors to account for improvements in software and methods of computational science, and for major improvements in optics and detectors for X-rays and neutrons. These enormous advances in computing and in scattering have occurred independently. Today there are exciting opportunities for combining them to do new science, and there is a growing body of work in computational scattering science that does so. Today this is only a small fraction of the work done by users of the synchrotron and neutron sources in the U.S., but it accounts for a disproportionately large fraction of high impact publications.The conceptualization process will shape and assess envisioned activities of the Institute in the areas of workflow, uncertainty quantification, new avenues for discovery, and education.An important activity of the Institute will involve developing new computational workflows that open channels for discovery in scattering science. This can be as direct as offering a common environment for comparing results from experiment to results from computational materials science. Computing also facilitates the combined analysis of information from different types of experiments, linked by an underlying model of the structure and dynamics of a material. Such a combined approach requires the assessment of uncertainties in the model using mathematical methods that are not yet standard practice in scattering science. This conceptualization project will develop a path to obtaining appropriate uncertainty analysis tools for a computationally enabled scattering science.Workflows that include calculations of the structure and dynamics of materials can allow experimental results to be interpreted on a more fundamental level, letting scientists explore properties that are not measured directly by experiment opening new avenues to discovery. This project supports aspects of the Materials Genome Initiative.The Institute will bring materials simulation to train the next generation of scattering scientist. The Institute aims to broaden participation, particularly of women in computational science.