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.

总结网络基础设施，材料研究部和化学部门为该奖项贡献了资金。 该奖项支持概念化工作，以设计可持续的软件创新研究所，以提高X射线和中子散射科学中的科学计算水平。这个概念化项目将定义用户和设施的优先事项，以服务于美国14,000个年度X射线和中子散射设施的14,000个社区，该研究所旨在适应现代计算材料科学的现代方法，以预测材料散射。它将这些软件工具纳入散射科学家的工作流程中，从而为科学发现提供了新的途径。自1980年以来，每十年的计算机硬件的性能增加了100倍。在同一时期，这百万倍的改善与X射线源的辉煌相匹配，在过去的十年中，中子来源的表现增长了十倍。这些改进应乘以可比的因素，以说明计算科学的软件和方法的改进，以及X射线和中子的光学和检测器的重大改进。这些在计算和散射方面的巨大进步已经独立发生。如今，将他们结合起来进行新科学有令人兴奋的机会，并且在计算散射科学领域的工作越来越多。今天，这只是美国同步和中子来源用户所做的工作的一小部分，但它占高影响力出版物的不成比例的一小部分。概念化过程将塑造和评估该研究所在该研究所的活动。工作流程，不确定性量化，发现的新途径和教育领域。研究所的重要活动将涉及开发新的计算工作流程，以开放散射科学中的发现渠道。这可以与提供共同的环境将实验结果与计算材料科学的结果进行比较一样直接。计算还促进了来自不同类型实验的信息的组合分析，并通过材料的结构和动力学的基本模型链接。这种组合的方法需要使用尚未在散射科学中尚未标准实践的数学方法对模型中的不确定性进行评估。这个概念化项目将为获得适当的不确定性分析工具开发一条途径，以用于计算启用散射科学。包括计算材料结构和动态的工作流程可以使实验结果在更基本的层面上进行解释，让科学家探索属性不能直接通过开放发现新途径来直接衡量。该项目支持材料基因组计划的各个方面。该研究所将带来材料模拟来训练下一代散射科学家。该研究所旨在扩大参与，特别是妇女在计算科学中的参与。