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

SUMMARY

The 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.