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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

ASCR@40: Four Decades of Department of Energy Leadership in Advanced Scientific Computing Research

Throughout its long history, the Office of Advanced Scientific Computing Research (ASCR) has built the critical technologies to ensure U.S. leadership in energy science and national security. It has made its parent agency, the Department of Energy (DOE) and its Office of Science, the world’s recognized leader in computational science. ASCR’s stated mission is “to discover, develop, and deploy computational and networking capabilities to analyze, model, simulate, and predict complex phenomena important to the DOE.” To accomplish this goal, ASCR oversees a large complex of computing and networking facilities and is responsible for procuring, deploying and operating high-performance computing (HPC), networking and storage resources; conducting basic research in mathematics and computer science; developing and sustaining a large body of software; and collaborating with other Office of Science programs, academia and industry. ASCR’s computational science leadership has a long history, predating even DOE’s inception. Applied mathematics and advanced computing were both elements of the Manhattan Project’s Theoretical Division. In the 1950s, DOE’s predecessor, the Atomic Energy Commission, created a mathematics program to develop and apply digital computing by supporting researchers at universities and AEC laboratories. Several organizational and name changes later, this program would grow and become ASCR.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Spectral Advanced Radiological Computer System Applications

The Spectral Advanced Radiological Computer System (SPARCS) is a versatile, rugged, multi-platform radiation detection system. It is an easy-to-install and easy-to-operate, gamma radiation detection system for radiological emergency response. It has been designed and built on a foundation of mobile and aerial detection experience that spans four decades. This article reviews the scope and operational thrust of the SPARCS, making references to the versatility and capability of the system and its application under various threat conditions. SPARCS is a multiplatform global gamma ray detection system used at the international level.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2015

DOE Advanced Scientific Computing Advisory Committee (ASCAC) Report: Exascale Computing Initiative Review

On November 19, 2014, the Advanced Scientific Computing Advisory Committee (ASCAC) was charged with reviewing the Department of Energy’s conceptual design for the Exascale Computing Initiative (ECI). In particular, this included assessing whether there are significant gaps in the ECI plan or areas that need to be given priority or extra management attention. Given the breadth and depth of previous reviews of the technical challenges inherent in exascale system design and deployment, the subcommittee focused its assessment on organizational and management issues, considering technical issues only as they informed organizational or management priorities and structures. This report presents the observations and recommendations of the subcommittee.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2012

UNEDF: Advanced Scientific Computing Collaboration Transforms the Low-Energy Nuclear Many-Body Problem

The demands of cutting-edge science are driving the need for larger and faster computing resources. With the rapidly growing scale of computing systems and the prospect of technologically disruptive architectures to meet these needs, scientists face the challenge of effectively using complex computational resources to advance scientific discovery. Multi-disciplinary collaborating networks of researchers with diverse scientific backgrounds are needed to address these complex challenges. The UNEDF SciDAC collaboration of nuclear theorists, applied mathematicians, and computer scientists is developing a comprehensive description of nuclei and their reactions that delivers maximum predictive power with quantified uncertainties. This paper describes UNEDF and identifies attributes that classify it as a successful computational collaboration. Finally, we illustrate significant milestones accomplished by UNEDF through integrative solutions using the most reliable theoretical approaches, most advanced algorithms, and leadership-class computational resources.

Nam, H.↗
DOE OSTI2016

Biological and Environmental Research Exascale Requirements Review. An Office of Science review sponsored jointly by Advanced Scientific Computing Research and Biological and Environmental Research, March 28-31, 2016, Rockville, Maryland

Understanding the fundamentals of genomic systems or the processes governing impactful weather patterns are examples of the types of simulation and modeling performed on the most advanced computing resources in America. High-performance computing and computational science together provide a necessary platform for the mission science conducted by the Biological and Environmental Research (BER) office at the U.S. Department of Energy (DOE). This report reviews BER’s computing needs and their importance for solving some of the toughest problems in BER’s portfolio. BER’s impact on science has been transformative. Mapping the human genome, including the U.S.-supported international Human Genome Project that DOE began in 1987, initiated the era of modern biotechnology and genomics-based systems biology. And since the 1950s, BER has been a core contributor to atmospheric, environmental, and climate science research, beginning with atmospheric circulation studies that were the forerunners of modern Earth system models (ESMs) and by pioneering the implementation of climate codes onto high-performance computers. See http://exascaleage.org/ber/ for more information.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2013

Recovery Act: Advanced Interaction, Computation, and Visualization Tools for Sustainable Building Design

Current building energy simulation technology requires excessive labor, time and expertise to create building energy models, excessive computational time for accurate simulations and difficulties with the interpretation of the results. These deficiencies can be ameliorated using modern graphical user interfaces and algorithms which take advantage of modern computer architectures and display capabilities. To prove this hypothesis, we developed an experimental test bed for building energy simulation. This novel test bed environment offers an easy-to-use interactive graphical interface, provides access to innovative simulation modules that run at accelerated computational speeds, and presents new graphics visualization methods to interpret simulation results. Our system offers the promise of dramatic ease of use in comparison with currently available building energy simulation tools. Its modular structure makes it suitable for early stage building design, as a research platform for the investigation of new simulation methods, and as a tool for teaching concepts of sustainable design. Improvements in the accuracy and execution speed of many of the simulation modules are based on the modification of advanced computer graphics rendering algorithms. Significant performance improvements are demonstrated in several computationally expensive energy simulation modules. The incorporation of these modern graphical techniques should advance the state of the art in the domain of whole building energy analysis and building performance simulation, particularly at the conceptual design stage when decisions have the greatest impact. More importantly, these better simulation tools will enable the transition from prescriptive to performative energy codes, resulting in better, more efficient designs for our future built environment.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2015

DOE Advanced Scientific Computing Advisory Committee (ASCAC) Subcommittee Report on Scientific and Technical Information

The Advanced Scientific Computing Advisory Committee (ASCAC) was charged to form a standing subcommittee to review the Department of Energy’s Office of Scientific and Technical Information (OSTI) and to begin by assessing the quality and effectiveness of OSTI’s recent and current products and services and to comment on its mission and future directions in the rapidly changing environment for scientific publication and data. The Committee met with OSTI staff and reviewed available products, services and other materials. This report summaries their initial findings and recommendations.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2024

Overdestabilization vs Overstabilization in the Theoretical Analysis of f-Orbital Covalency

The complex nature of the f-orbital electronic structures and their interaction with the chemical environment pose significant computational challenges. Advanced computational techniques that variationally include scalar relativities and spin–orbit coupling directly at the molecular orbital level have been developed to address this complexity. Among these, variational relativistic multiconfigurational multireference methods stand out for their high accuracy and systematic improvement in studies of f-block complexes. Additionally, these advanced methods offer the potential for calibrating low-scaling electronic structure methods such as density functional theory. However, studies on the Cl K-edge X-ray absorption spectra of the [Ce(III)Cl 6 ] 3– and [Ce(IV)Cl 6 ] 2– complexes show that time-dependent density functional theory with approximate exchange–correlation kernels can lead to inaccuracies, resulting in an overstabilization of 4f orbitals and incorrect assessments of covalency. In contrast, approaches utilizing small active space wave function methods may understate the stability of these orbitals. The results herein demonstrate the need for large active space, multireference, and variational relativistic methods in studying f-block complexes.

chemical calculations↗
DOE OSTI2014

DOE Advanced Scientific Computing Advisory Subcommittee (ASCAC) Report: Top Ten Exascale Research Challenges

Exascale computing systems are essential for the scientific fields that will transform the 21st century global economy, including energy, biotechnology, nanotechnology, and materials science. Progress in these fields is predicated on the ability to perform advanced scientific and engineering simulations, and analyze the deluge of data. On July 29, 2013, ASCAC was charged by Patricia Dehmer, the Acting Director of the Office of Science, to assemble a subcommittee to provide advice on exascale computing. This subcommittee was directed to return a list of no more than ten technical approaches (hardware and software) that will enable the development of a system that achieves the Department's goals for exascale computing. Numerous reports over the past few years have documented the technical challenges and the non¬-viability of simply scaling existing computer designs to reach exascale. The technical challenges revolve around energy consumption, memory performance, resilience, extreme concurrency, and big data. Drawing from these reports and more recent experience, this ASCAC subcommittee has identified the top ten computing technology advancements that are critical to making a capable, economically viable, exascale system.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2014

Advanced Simulation & Computing FY15 Implementation Plan Volume 2, Rev. 0.5

The Stockpile Stewardship Program (SSP) is a single, highly integrated technical program for maintaining the surety and reliability of the U.S. nuclear stockpile. The SSP uses nuclear test data, computational modeling and simulation, and experimental facilities to advance understanding of nuclear weapons. It includes stockpile surveillance, experimental research, development and engineering programs, and an appropriately scaled production capability to support stockpile requirements. This integrated national program requires the continued use of experimental facilities and programs, and the computational enhancements to support these programs. The Advanced Simulation and Computing Program (ASC) is a cornerstone of the SSP, providing simulation capabilities and computational resources that support annual stockpile assessment and certification, study advanced nuclear weapons design and manufacturing processes, analyze accident scenarios and weapons aging, and provide the tools to enable stockpile Life Extension Programs (LEPs) and the resolution of Significant Finding Investigations (SFIs). This requires a balance of resource, including technical staff, hardware, simulation software, and computer science solutions. As the program approaches the end of its second decade, ASC is intently focused on increasing predictive capabilities in a three-dimensional (3D) simulation environment while maintaining support to the SSP. The program continues to improve its unique tools for solving progressively more difficult stockpile problems (sufficient resolution, dimensionality, and scientific details), quantify critical margins and uncertainties, and resolve increasingly difficult analyses needed for the SSP. Where possible, the program also enables the use of high-performance simulation and computing tools to address broader national security needs, such as foreign nuclear weapon assessments and counternuclear terrorism.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2020

Recent advances in computational mathematics and applications

We are honored to bring you this special issue dedicated to recent advances in computational mathematics and applications in science and engineering. The papers in this special issue were presented in ”Conference on Computational Mathematics and Applications (CCMA)” held at the University of Nevada Las Vegas (UNLV) during October 25–27, 2019. The conference has attracted about 90 attendees from six countries. The 15 papers in the special issue comprise a diverse collection of theoretical numerical analysis as well as applications in various subjects. Topics cover optimal control of PDEs, discontinuous Galerkin methods, fluid flow in porous media, turbulence flow, static and moving interface problems, complex fluids composed by the mixture of Newtonian fluid and nematic (liquid crystal) flows, modeling of ocean–atmosphere system, image segmentation algorithm, uncertainty quantification problems for turbulence model and Maxwell’s equations, iterative solver for systems resulting from mixed methods, and novel methods for solving systems of nonlinear equations. As the Guest Editors we would like to thank Dr. Leland Jameson at NSF (National Science Foundation) for kindly supporting our conference proposal which made this conference possible. We would also like to thank Darren Sugrue from Elsevier who provided partial support for our conference, and Thennarasu Gunasekaran and his production team from Elsevier who produced this nice special issue. We are grateful to many people (Dr. Zhijian Wu, Lori Ornelas, Elsa Juarez, and many Ph.D. students) at the Department of Mathematical Sciences of UNLV who provided tremendous support for the conference. Finally, we very much appreciate all authors who contributed their precious results to this special issue.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Environmental and Energy Research at the Texas Center for Advanced Scientific Computing and Modeling (CASCaM)

The funding enabled the creation of the (University of North) Texas Center for Advanced Scientific Computing and Modeling (CASCaM). Due to its success, CASCaM has continued to grow beyond the initial team focused on the biological and environmental research discussed herein, with investments by the University of North Texas in new faculty and researchers who contribute to CASCaM research. CASCaM is now a sustainable effort, with researchers across multiple fields including chemistry, physics, biology, mechanical engineering, materials science, and other fields, with multiple researchers engaged in a broad variety of research, including other DOE projects. Over 20 PI’s and ~100 researchers are engaged in CASCaM research. The overall goal of the research effort was to provide greater understanding about carbon capture, storage, and utilization. As part of this effort, the development of computational methods and identification of novel strategies to support the CO2 and CO studies were necessary. Three primary themes were investigated: carbon dioxide and CO catalysis; protein- and amino acid-based strategies towards carbon dioxide capture, storage, and utilization; and, finally, the methodology improvements for modeling carbon dioxide chemistry

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Reimagining Codesign for Advanced Scientific Computing: Report for the ASCR Workshop on Reimagining Codesign

In March 2021, the U.S. Department of Energy’s Advanced Scientific Computing Research program convened the Workshop on Reimagining Codesign. The workshop, also known as ReCoDe, was organized around discussions on eight topic areas: (1) codesign for traditional high-performance computing workloads; (2) codesign of memory/storage systems; (3) codesign of machine learning, neuromorphic, quantum, and other non-von Neumann accelerators; (4) codesign for edge computing and processing at experimental instruments; (5) codesign for security and privacy; (6) hardware design tools and open-source hardware for high-productivity codesign; (7) tools, software stack, and programming languages for high-productivity codesign; and (8) quantitative tools and data collection for modeling and simulation for codesign. The panels identified four Priority Research Directions from these deliberations: (1) breakthrough computing capabilities with targeted heterogeneity and rapid design; (2) software and applications that embrace radical architecture diversity; (3) engineered security and integrity, from transistors to applications; and (4) design with data-rich processes.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Transforming Energy Through Computational Excellence: A View From NREL

At the National Renewable Energy Laboratory (NREL)—a U.S. Department of Energy laboratory—computational science, high-performance computing, applied mathematics, advanced computer science, visualization, and data play a pivotal role in advancing energy abundance, affordability, security, and reliability. From fundamental scientifc discovery to systems engineering and analysis, NREL researchers tackle market-relevant challenges to develop solutions for an independent energy system that is reliable, resilient and secure. Collaborative partnerships with industry, government, and academia ensure that our research remains cutting edge, impactful, applicable, and aligned with real-world energy needs. This special issue of Computing in Science & Engineering highlights exemplary NREL projects where computational tools and methodologies drive discovery and accelerate innovation in scalable and integrated energy systems. The featured articles explore the role of computational modeling, high-performance computing, generative AI, and adaptive computing in advancing independent energy solutions, optimizing sustainability research, and enhancing decision-making for energy solutions using a broad mix of energy technologies. Here, these contributions demonstrate how NREL’s computational research bridges the gap between theoretical advancements and practical implementation, emphasizing interdisciplinary collaboration and a commitment to innovation, with a focus on translating computational excellence into real-world impact, thus accelerate progress toward national energy goals. By showcasing cutting-edge research at the intersection of computational science and energy systems, this issue aims to inspire and inform researchers, practitioners, and policymakers dedicated to shaping a more reliable energy future.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

High Energy Physics Exascale Requirements Review. An Office of Science review sponsored jointly by Advanced Scientific Computing Research and High Energy Physics, June 10-12, 2015, Bethesda, Maryland

The U.S. Department of Energy (DOE) Office of Science (SC) Offices of High Energy Physics (HEP) and Advanced Scientific Computing Research (ASCR) convened a programmatic Exascale Requirements Review on June 10–12, 2015, in Bethesda, Maryland. This report summarizes the findings, results, and recommendations derived from that meeting. The high-level findings and observations are as follows. Larger, more capable computing and data facilities are needed to support HEP science goals in all three frontiers: Energy, Intensity, and Cosmic. The expected scale of the demand at the 2025 timescale is at least two orders of magnitude — and in some cases greater — than that available currently. The growth rate of data produced by simulations is overwhelming the current ability of both facilities and researchers to store and analyze it. Additional resources and new techniques for data analysis are urgently needed. Data rates and volumes from experimental facilities are also straining the current HEP infrastructure in its ability to store and analyze large and complex data volumes. Appropriately configured leadership-class facilities can play a transformational role in enabling scientific discovery from these datasets. A close integration of high-performance computing (HPC) simulation and data analysis will greatly aid in interpreting the results of HEP experiments. Such an integration will minimize data movement and facilitate interdependent workflows. Long-range planning between HEP and ASCR will be required to meet HEP’s research needs. To best use ASCR HPC resources, the experimental HEP program needs (1) an established, long-term plan for access to ASCR computational and data resources, (2) the ability to map workflows to HPC resources, (3) the ability for ASCR facilities to accommodate workflows run by collaborations potentially comprising thousands of individual members, (4) to transition codes to the next-generation HPC platforms that will be available at ASCR facilities, (5) to build up and train a workforce capable of developing and using simulations and analysis to support HEP scientific research on next-generation systems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Basic Energy Sciences Exascale Requirements Review. An Office of Science review sponsored jointly by Advanced Scientific Computing Research and Basic Energy Sciences, November 3-5, 2015, Rockville, Maryland

Computers have revolutionized every aspect of our lives. Yet in science, the most tantalizing applications of computing lie just beyond our reach. The current quest to build an exascale computer with one thousand times the capability of today’s fastest machines (and more than a million times that of a laptop) will take researchers over the next horizon. The field of materials, chemical reactions, and compounds is inherently complex. Imagine millions of new materials with new functionalities waiting to be discovered — while researchers also seek to extend those materials that are known to a dizzying number of new forms. We could translate massive amounts of data from high precision experiments into new understanding through data mining and analysis. We could have at our disposal the ability to predict the properties of these materials, to follow their transformations during reactions on an atom-by-atom basis, and to discover completely new chemical pathways or physical states of matter. Extending these predictions from the nanoscale to the mesoscale, from the ultrafast world of reactions to long-time simulations to predict the lifetime performance of materials, and to the discovery of new materials and processes will have a profound impact on energy technology. In addition, discovery of new materials is vital to move computing beyond Moore’s law. To realize this vision, more than hardware is needed. New algorithms to take advantage of the increase in computing power, new programming paradigms, and new ways of mining massive data sets are needed as well. This report summarizes the opportunities and the requisite computing ecosystem needed to realize the potential before us. In addition to pursuing new and more complete physical models and theoretical frameworks, this review found that the following broadly grouped areas relevant to the U.S. Department of Energy (DOE) Office of Advanced Scientific Computing Research (ASCR) would directly affect the Basic Energy Sciences (BES) mission need. Simulation, visualization, and data analysis are crucial for advances in energy science and technology. Revolutionary mathematical, software, and algorithm developments are required in all areas of BES science to take advantage of exascale computing architectures and to meet data analysis, management, and workflow needs. In partnership with ASCR, BES has an emerging and pressing need to develop new and disruptive capabilities in data science. More capable and larger high-performance computing (HPC) and data ecosystems are required to support priority research in BES. Continued success in BES research requires developing the next-generation workforce through education and training and by providing sustained career opportunities.

97 MATHEMATICS AND COMPUTING↗