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DOE OSTI2016

Computational time-resolved and resonant x-ray scattering of strongly correlated materials

Basic-Energy Sciences of the Department of Energy (BES/DOE) has made large investments in x-ray sources in the U.S. (NSLS-II, LCLS, NGLS, ALS, APS) as powerful enabling tools for opening up unprecedented new opportunities for exploring properties of matter at various length and time scales. The coming online of the pulsed photon source, literally allows us to see and follow the dynamics of processes in materials at their natural timescales. There is an urgent need therefore to develop theoretical methodologies and computational models for understanding how x-rays interact with matter and the related spectroscopies of materials. The present project addressed aspects of this grand challenge of x-ray science. In particular, our Collaborative Research Team (CRT) focused on developing viable computational schemes for modeling x-ray scattering and photoemission spectra of strongly correlated materials in the time-domain. The vast arsenal of formal/numerical techniques and approaches encompassed by the members of our CRT were brought to bear through appropriate generalizations and extensions to model the pumped state and the dynamics of this non-equilibrium state, and how it can be probed via x-ray absorption (XAS), emission (XES), resonant and non-resonant x-ray scattering, and photoemission processes. We explored the conceptual connections between the time-domain problems and other second-order spectroscopies, such as resonant inelastic x-ray scattering (RIXS) because RIXS may be effectively thought of as a pump-probe experiment in which the incoming photon acts as the pump, and the fluorescent decay is the probe. Alternatively, when the core-valence interactions are strong, one can view K-edge RIXS for example, as the dynamic response of the material to the transient presence of a strong core-hole potential. Unlike an actual pump-probe experiment, here there is no mechanism for adjusting the time-delay between the pump and the probe. However, the core hole predominantly decays via Auger processes, thereby providing an internal time-scale, which limits intermediate-state processes to timescales of a few femtoseconds. Accordingly, a number of activities directed at modeling K-, L- and M-edge RIXS in correlated materials were also pursused by our CRT. Our research effort supported by this CMCSN grant substantially advanced the understanding of x-ray scattering processes in the time-domain as well as in the more conventional scattering channels, including time-resolved photoemission, and how such processes can be modeled realistically in complex correlated materials more generally. The modeling of relaxation processes involved in time-domain spectroscopies is important also for understanding photoinduced effects such as energy conversion in photosynthesis and solar cell applications, and thus impacts the basic science for energy needs.

36 MATERIALS SCIENCE↗

DOE OSTI2016

Building a Unified Computational Model for the Resonant X-Ray Scattering of Strongly Correlated Materials

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS2018

AIST Overview Advanced Information System Technology Fueling Innovation for Earth Observing

One element of NASA's Earth Science Technology Office is the Advanced Information Systems Technology (AIST) Program, which funds information technology development for use in the 5-20 year timeframe. The needs are identified in conjunction with the NASA research and applied sciences communities and discussions with other, forward-looking organizations, such as ESA. AIST projects must have a US lead, but collaborations with non-US organizations are encouraged. The AIST Program focuses on two major thrusts and a small collection of concept studies and solicits both evolutionary and disruptive development projects. One thrust seeks to leverage the emergence of smallsats to create constellations of instruments to examine phenomena that could not be studied before using conventional single-satellite instruments. The second thrust develops re-usable tools to support scientific investigations through the interaction with data. The study projects formulate relevant theory, bleeding-edge concepts or to articulate need statements more clearly for highly advanced work. This talk will describe the research and development funded by the AIST Program.

Little, Michael M.↗

NASA NTRS2022

Kamodo’s Model-Agnostic Satellite Flythrough: Lowering the Utilization Barrier for Heliophysics Model Outputs

Heliophysics model outputs are increasingly accessible, but typically are not usable by the majority of the community unless directly collaborating with the relevant model developers. Prohibitive factors include complex file output formats, cryptic metadata, unspecified and often customized coordinate systems, and non-linear coordinate grids. Some pockets of progress exist, giving interfaces to various simulation outputs, but only for a small set of outputs and typically not with open-source, freely available packages. Additionally, the increasing array of tools built upon these sporadic interfaces are typically model-specific. We present Kamodo’s model-agnostic satellite flythrough capabilities as the solution to the utilization barrier for heliophysics model outputs. Developed at the Community Coordinated Modeling Center, these flythrough capabilities are built in Python upon a network of model-agnostic interfaces developed in collaboration with model developers, providing interpolation results the community can trust. Kamodo’s flythrough capabilities present the user with a growing variety of flythrough tools based upon a rapidly expanding library of heliophysics model outputs in several domains, currently including a variety of Ionosphere-Thermosphere-Mesosphere and global magnetosphere model outputs. Each capability is designed to be easily accessible via simplistic model-agnostic syntax, with the entire package freely available in the cloud on Github. Here, we describe the tools developed, include several sample applications for common science questions, demonstrate interoperability with selected packages, and summarize ongoing developments.

Software↗

NASA NTRS2011

Towards a Standard for Provenance and Context for Preservation of Data for Earth System Science

Long-term data sets with data from many missions are needed to study trends and validate model results that are typical in Earth System Science research. Data and derived products originate from multiple missions (spaceborne, airborne and/or in situ) and from multiple organizations. During the missions as well as well past their termination, it is essential to preserve the data and products to support future studies. Key aspects of preservation are: preserving bits and ensuring data are uncorrupted, preserving understandability with appropriate documentation, and preserving reproducibility of science with appropriate documentation and other artifacts. Computer technology provides adequate standards to ensure that, with proper engineering, bits are preserved as hardware evolves. However, to ensure understandability and reproducibility, it is essential to plan ahead to preserve all the relevant data and information. There are currently no standards to identify the content that needs to be preserved, leading to non-uniformity in content and users not being sure of whether preserved content is comprehensive. Each project, program or agency can specify the items to be preserved as a part of its data management requirements. However, broader community consensus that cuts across organizational or national boundaries would be needed to ensure comprehensiveness, uniformity and long-term utility of archived data. The Federation of Earth Science Information Partners (ESIP), a diverse network of scientists, data stewards and technology developers, has a forum for ESIP members to collaborate on data preservation issues. During early 2011, members discussed the importance of developing a Provenance and Context Content Standard (PCCS) and developed an initial list of content items. This list is based on the outcome of a NASA and NOAA meeting held in 1998 under the auspices of the USGCRP, documentation requirements from NOAA and our experience with some of the NASA Earth science missions. The items are categorized into the following 8 high level categories: Preflight/Pre-Operations, Products (Data), Product Documentation, Mission Calibration, Product Software, Algorithm Input, Validation, Software Tools.

Ramaprian, Hampapuram K.↗

NASA NTRS2015

Using Science Skills to Understand Ecophysiology and Manage Resources

Presentation will be for a general audience and focus on plant science and ecosystem science in NASA. Examples from the projects involving the presenter will be used to illustrate. Specifically, the California Sacramento-San Joaquin River Delta project. This collaboration supports the goals of the Delta Plan in developing science-based, adaptive-management strategies. The mission is to improve reliability of water supply and restore a healthy Delta ecosystem while enhancing agriculture and recreation. NASA can contribute gap-filling science understanding of overall functions in the Delta ecosystem and assess and help develop management plans for specific issues. Airborne and satellite remote-sensing, ecosystem modeling, and biological studies provide underlying data needed by Delta stakeholders to assess and address water, ecosystem restoration, and environmental and economic impacts of potential actions in the Delta. The California Sacramento-San Joaquin River Delta, the hub for California's water supply, supports important ecosystem services for fisheries, supplies drinking water for millions, and distributes water from Northern California to agriculture and urban communities to the south; millions of people and businesses depend on Delta water. Decades of competing demands for Delta resources and year-to-year variability in precipitation has resulted in diminished overall health of the Delta. Declines in fish populations, threatened ecosystems, endangered species, invasive plants and animals, cuts in agricultural exports, and increased water conservation is the result. NASA and the USDA, building on previous collaborations, aide local Delta stakeholders in assessing and developing an invasive weed management approach. Aquatic, terrestrial, and riparian invasive weeds threaten aquatic and terrestrial ecosystem restoration efforts. Aquatic weeds are currently detrimental economically, environmentally, and sociologically in the Delta. They negatively impact the redistribution of water and disrupt the ecology of the Bay Delta food web. Filling current science gaps in the Delta Plan and improving management practices within the Delta are important to achieving the mission of improved Delta health. Methods developed can become routine land and water management tools. New high-resolution NASA sensor systems could be used to provide data packages specifically designed for water system The presenter will also speak about his personal experience and the role Delaware Valley College played in preparation for a professional career science.

Water↗

DOE OSTI2025

The Persistent Challenge of Data Locality in the Post-Exascale Era

The era of exascale computing, exemplified by systems like Frontier achieving exaflop-level performance, marks a milestone. However, the quest for sheer compute power leads to strong imbalance in system design. Hence, scaling advancements in memory, network bandwidth, and storage are also necessary and pose challenges, with a crucial need to address data locality issues. This article underscores the fundamental importance of data locality as a key abstraction for optimizing application performance. Despite notable software solutions, the growing complexity of parallelism and memory hierarchy demands performance-portable data locality solutions across diverse computing platforms. Additionally, the article revisits data locality aspects, covering hardware considerations, application perspectives, software stack abstractions, and tool support. It concludes with insights into data locality challenges and opportunities, emphasizing the ongoing significance of collaborative research for progress in this critical issue.

Unat, Didem [Koc University, Istanbul (Turkey)] (O↗

NASA NTRS2014

Toward Improved Land Surface Initialization in Support of Regional WRF Forecasts at the Kenya Meteorological Service (KMS)

Flooding and drought are two key forecasting challenges for the Kenya Meteorological Service (KMS). Atmospheric processes leading to excessive precipitation and/or prolonged drought can be quite sensitive to the state of the land surface, which interacts with the planetary boundary layer (PBL) of the atmosphere providing a source of heat and moisture. The development and evolution of precipitation systems are affected by heat and moisture fluxes from the land surface, particularly within weakly-sheared environments such as in the tropics and sub-tropics. These heat and moisture fluxes during the day can be strongly influenced by land cover, vegetation, and soil moisture content. Therefore, it is important to represent the land surface state as accurately as possible in land surface and numerical weather prediction (NWP) models. Enhanced regional modeling capabilities have the potential to improve forecast guidance in support of daily operations and high-impact weather over eastern Africa. KMS currently runs a configuration of the Weather Research and Forecasting (WRF) NWP model in real time to support its daily forecasting operations, making use of the NOAA/National Weather Service (NWS) Science and Training Resource Center's Environmental Modeling System (EMS) to manage and produce the KMS-WRF runs on a regional grid over eastern Africa. Two organizations at the NASA Marshall Space Flight Center in Huntsville, AL, SERVIR and the Shortterm Prediction Research and Transition (SPoRT) Center, have established a working partnership with KMS for enhancing its regional modeling capabilities through new datasets and tools. To accomplish this goal, SPoRT and SERVIR is providing enhanced, experimental land surface initialization datasets and model verification capabilities to KMS as part of this collaboration. To produce a land-surface initialization more consistent with the resolution of the KMS-WRF runs, the NASA Land Information System (LIS) is run at a comparable resolution to provide real-time, daily soil initialization data in place of data interpolated from the National Centers for Environmental Prediction (NCEP) Global Forecast System (GFS) model soil moisture and temperature fields. Additionally, realtime green vegetation fraction (GVF) data from the Visible Infrared Imaging Radiometer Suite (VIIRS) on the Suomi National Polar-orbiting Partnership (Suomi- NPP) satellite will be incorporated into the KMS-WRF runs, once it becomes publicly available from the National Environmental Satellite Data and Information Service (NESDIS). Finally, model verification capabilities will be transitioned to KMS using the Model Evaluation Tools (MET; Brown et al. 2009) package in conjunction with a dynamic scripting package developed by SPoRT (Zavodsky et al. 2014), to help quantify possible improvements in simulated temperature, moisture and precipitation resulting from the experimental land surface initialization. Furthermore, the transition of these MET tools will enable KMS to monitor model forecast accuracy in near real time. This paper presents preliminary efforts to improve land surface model initialization over eastern Africa in support of operations at KMS. The remainder of this extended abstract is organized as follows: The collaborating organizations involved in the project are described in Section 2; background information on LIS and the configuration for eastern Africa is presented in Section 3; the WRF configuration used in this modeling experiment is described in Section 4; sample experimental WRF output with and without LIS initialization data are given in Section 5; a summary is given in Section 6 followed by acknowledgements and references.

Case, Johnathan L.↗

DOE OSTI2020

A Closed-Loop Distribution System Restoration Tool for Natural Disaster Recovery. Final CRADA report

We propose to continue the development of the restoration algorithms and the tool’s user interface, both of which have been developed under the GMLC-0131 project. This project aims to develop a distribution restoration decision support tool that will assist utilities in performing distribution restoration after extreme weather events in an optimal and efficient manner. The tool will integrate the weather information/forecasts and system fragility assessment together with the field measurement data to improve the situational awareness and estimate the system damage status. Advanced optimization models will be leveraged to dispatch repair crews and associated resources. New resources (e.g., automatic switches and distributed generators (DGs)) enabled by distribution automation and smart grid development will be utilized to reconfigure distribution grids and pick up loads promptly to reduce the outage sizes and durations. The closed-loop feature of the tool will make the tool adaptive to the evolving weather events and varying restoration capabilities. In this CRADA, we will collaborate with S&C Electric Company (S&C) to refine ANL-1060 (07/17/2019) the restoration algorithms that can be potentially applicable for any utility systems and vendor products, including: 1) Customizable information from both utility users and vendor users; 2) User interface design.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2019

Chapter 21: The Utility of Virtual Reality for Science and Engineering

In our daily usage of the large-scale immersive virtual environment at the National Renewable Energy Laboratory (NREL), we have observed how this VR system can be a useful tool to enhance scientific and engineering workflows. On multiple occasions, we have observed scientists and engineers discover features in their data using immersive environments that they had not seen in prior investigations of their data on traditional desktop displays. We have embedded more information into our analytics tools, allowing engineers to explore complex multivariate spaces. We have observed natural interactions with 3D objects and how those interactions seem to catalyze understanding. And we have seen improved collaboration with groups of stakeholders. In this chapter, we discuss these practical advantages of immersive visualization in the context of several real-world examples.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

CSRI Summer Proceedings 2021

The Computer Science Research Institute (CSRI) brings university faculty and students to Sandia National Laboratories for focused collaborative research on Department of Energy (DOE) computer and computational science problems. The institute provides an opportunity for university researches to learn about problems in computer and computational science at DOE laboratories, and help transfer results of their research to programs at the labs. Some specific CSRI research interest areas are: scalable solvers, optimization, algebraic preconditioners, graph-based, discrete, and combinatorial algorithms, uncertainty estimation, validation and verification methods, mesh generation, dynamic load-balancing, virus and other malicious-code defense, visualization, scalable cluster computers, beyond Moore’s Law computing, exascale computing tools and application design, reduced order and multiscale modeling, parallel input/output, and theoretical computer science. The CSRI Summer Program is organized by CSRI and includes a weekly seminar series and the publication of a summer proceedings.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

CSRI Summer Proceedings 2021

97 MATHEMATICS AND COMPUTING↗

NASA NTRS2002

Satellites as Sentinels for Environment & Health

Satellites as Sentinels for Environment & Health Remotely-sensed data and observations are providing powerful new tools for addressing human and ecosystem health by enabling improved understanding of the relationships and linkages between health-related environmental parameters and society as well as techniques for early warning of potential health problems. NASA Office of Earth Science Applications Program has established a new initiative to utilize its data, expertise, and observations of the Earth for public health applications. In this initiative, lead by Goddard Space Flight Center, remote sensing, geographic information systems, improved computational capabilities, and interdisciplinary research between the Earth and health science communities are being combined in rich collaborative efforts resulting in more rapid problem-solving, early warning, and prevention in global health issues. This presentation provides a number of recent examples of applications of advanced remote sensing and other technologies to health.and security issues related to the following: infectious and vector-borne diseases; urban, regional and global air pollution; African and Asian airborne dust; heat stress; UV radiation; water-borne disease; extreme weather; contaminant pathways (ocean, atmosphere, ice)

Maynard, Nancy G.↗

NASA NTRS2021

NASA Strategy for Technology Development

The National Aeronautics and Space Administration (NASA) Office of the Chief Technologist (OCT) provides the strategy and leadership that integrates NASA’s technology development and open innovation activities to advance American aeronautic, science, and space exploration objectives. OCT performs an agency-level technology coordination role, coordinating with the NASA Mission Directorates, field centers, and other government agencies to align the agency’s technology investments to meet mission requirements while filling gaps, anticipating future needs, and minimizing duplication of effort. OCT provides the strategy and coordination that guide NASA's technology and innovation activities through Strategic Technology Integration, Digital Transformation, the Science and Technology Partnership Forum, and Innovation. The Strategic Technology Integration team informs policy, requirements, and strategy for NASA’s technology development activities in support of the Chief Technologist by coordinating with NASA mission directorates, other government agencies, and external organizations. As part of these efforts, OCT develops the NASA Technology Taxonomy and the NASA Strategic Space Technology Investment Plan. Digital Transformation will increasingly change the way NASA operates and will enable the agency’s missions to be completed more efficiently and effectively. It will allow current and future employees to use their talents in more innovative ways. The Science and Technology Partnership Forum is a strategic forum, with principal partners at the United States Space Force and the National Reconnaissance Office. It was established to identify synergistic efforts and technologies in order to leverage those synergies and influence portfolios across space agencies in areas deemed pervasive and ready for collaboration. NASA's Innovation efforts are designed to transform diverse ideas into value and are guided by a framework that is focused on the agency’s people, processes, partnerships and portfolio. The innovation framework is used to connect the workforce to tools, strategies and activities to increase the pace of innovation. OCT translates National space policies into NASA technology strategies and coordination across the agency and interagency communities to guide NASA's technology and innovation activities to achieve capabilities needed for future missions. This chapter provides insight into the value of analyzing future states to inform technology developments to plot the strategic direction of NASA’s space technology program.

Erica Rodgers↗

DOE OSTI2022

Combining chemistry and protein engineering for new-to-nature biocatalysis

Biocatalysis, the application of enzymes to solve synthetic problems of human import, has blossomed into a powerful technology for chemical innovation. In the past decade, a threefold partnership, where nature provides blueprints for enzymatic catalysis, chemists introduce innovative activity modes with abiological substrates, and protein engineers develop new tools and algorithms to tune and improve enzymatic function, has unveiled the frontier of new-to-nature enzyme catalysis. In this Perspective, we highlight examples of interdisciplinary studies, which have helped to expand the scope of biocatalysis, including concepts of enzymatic versatility explored through the lens of biomimicry, to achieve activities and selectivities beyond those currently possible with chemocatalysis. We indicate how modern tools, such as directed evolution, computational protein design and machine learning-based protein engineering methods, have already impacted and will continue to influence enzyme engineering for new abiological transformations. As a result, a sustained collaborative effort across disciplines is anticipated to spur further advances in biocatalysis in the coming years.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2004

Mixed-Initiative Planning and Scheduling for Science Missions

The objective of this joint NASA Ames/JPL/SRI project was to develop mixed-initiative planning and scheduling technology that would enable more effective and efficient planning of science missions. The original intent behind the project was to have all three organizations work closely on the overall research and technology development objectives. Shortly after the project began, however, the Ames and JPL project members made a commitment to develop and field an operational mixed-initiative planning and scheduling tool called MAPGEN for the 2003 Mars Exploration Rover (MER) mission [Ai-Chang et al. 2003]. Because of the tremendous amounts of time and effort that went into making that tool a success, the Ames and JPL personnel were mostly unavailable for collaboration on the joint objectives of the original proposal. Until November of 2002, SRI postponed work on the project in the hope that the Ames and JPL personnel would be able to find time for the planned collaborative research. During discussions between Dr. Karen Myers (the SRI institutional PI) and Dr. John Bresina (the project PI) during November of 2002, it was mutually agreed that SRI should work independently to achieve some of the research objectives for the project. In particular, Dr. Bresina identified explanation of plans and planner behavior as a critical area for research, based on feedback from demonstrating an initial prototype of MAPGEN to the operational community. For that reason, our focus from November of 2002 through the end of the project was on designing explanation methods to address this need.

Myers, Karen L.↗

DOE OSTI2019

Additive Manufacturing of Polyurethane Foam Mold Tooling

In this DOE AMO Technical Collaboration (MDF-TC-2017-078), ORNL partnered with Whirlpool Corporation. to develop low-cost prototype tooling for the manufacturing of refrigerators. Techniques for producing watertight and high thermal-conductivity tools were developed and evaluated. In addition, additive manufacturing systems at multiple volume and resolution scales were evaluated for performance, resolution, and cost for the intended application.

36 MATERIALS SCIENCE↗

DOE OSTI2019

AHEAD: A Tool for Projecting Next-Generation Hardware Enhancements on GPU-Accelerated Systems

Starting with the Titan supercomputer (at the Oak Ridge Leadership Computing Facility, OLCF) in 2012, top supercomputers have Increasingly leveraged the performance of GPUs to support large-scale computational science. The current No. 1 machine, the 200 petaflop Summit system at OLCF, is a GPU-based machine. Accelerator-based architectures, however, add additional complexity due to node heterogeneity. To inform procurement decisions, supercomputing centers need the tools to quickly model the impact of changes of the node architectures on application performance. We present AHEAD, a profiling and modeling tool to quantify the impact of intra-node communication mechanism (e.g., PCI or NVLink) on application performance. Our experiments show average weighted relative errors of ~19% and ~23% for five CORAL-2 (a collaboration between multiple US Department of Energy, DOE, labs to procure Exascale systems) and 12 Rodinia benchmarks respectively, without running the applications on the target future node.

Abdelhafez, Hazem A.↗