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

合作研究：X 射线和中子散射数据高级分析科学软件创新研究所 (SIXNS)

• 批准号: 1216719
• 负责人: Simon Billinge
• 金额: $ 10万
• 依托单位: Columbia University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2012
• 资助国家: 美国
• 起止时间: 2012-09-01 至 2014-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1216719&HistoricalAwards=false
• 关键词: Collaborative; Research; Scientific; Software; Innovation

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.

网络基础设施办公室、材料研究部和化学部为该奖项提供资金。该奖项支持设计可持续软件创新研究所的概念化工作，以提高x射线和中子散射科学的科学计算水平。该概念化项目将定义用户和设施的优先级，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很大一部分。该研究所旨在采用计算材料科学的现代方法来预测材料的散射。它将把这些软件工具整合到分散的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，每一美元计算机硬件的性能每十年增长100倍。在同一时期，这百万倍的改进与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。这些改进应该乘以可比较的因素，以说明软件和计算科学方法的改进，以及光学和x射线和中子探测器的重大改进。这些在计算和散射方面的巨大进步是独立发生的。今天，有很多令人兴奋的机会将它们结合在一起来研究新的科学，而且在计算散射科学方面也有越来越多的工作在做这些工作。今天，这只是美国同步加速器和中子源用户所做工作的一小部分，但它占高影响力出版物的不成比例的很大一部分。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发展新的计算工作流程，为散射科学的发现开辟渠道。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。计算机还促进了对来自不同类型实验的信息的综合分析，这些实验通过材料的结构和动力学的基础模型联系在一起。这种综合方法需要使用数学方法来评估模型中的不确定性，而这种方法在散射科学中尚未成为标准做法。这个概念化项目将为计算支持的散射科学提供获得适当的不确定性分析工具的途径。包括材料结构和动力学计算在内的工作流程可以让实验结果在更基本的层面上得到解释，让科学家探索无法通过实验直接测量的特性，为发现开辟新的途径。该项目支持材料基因组计划的各个方面。该研究所将引入材料模拟来培养下一代散射科学家。该研究所旨在扩大参与，特别是妇女参与计算科学。