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All sources NASA NTRS DOE OSTI

DOE OSTI2026

Carbon-Based Quantum Information Science with Symmetry Protected Topological States (Final Report, DOE-BES award DE-SC0023105)

This research program established the scientific foundation for the rational, bottom-up design, synthesis, isolation, and investigation of symmetry-protected topological (SPT) electron spin qubits embedded in graphene nanoribbons (GNRs). The work focused on integrating atomically precise low-dimensional carbon nanostructures with emerging quantum logic architectures, providing a pathway toward scalable quantum materials for next-generation computing and sensing technologies. A central component of the program was the elucidation of fundamental relationships between real-space molecular architecture, local spin density distributions, electronic band dispersion, and energy level alignment in atomically precise GNR systems. These correlations define key operational parameters of SPT qubits and were systematically investigated to establish quantitative benchmarks against established molecular and solid-state spin qubit platforms. Attention was given to properties critical for quantum device performance, e.g. decoherence times, spectral sharpness of energy transitions, and tunable exchange interactions between spin states. The research demonstrated that these parameters can be engineered with atomic precision through scalable bottom-up synthetic strategies. Theory-guided design played a central role in identifying candidate structures hosting topologically protected spin states. Experimental validation was performed using both ensemble measurements and single-molecule characterization. In addition to advances in quantum materials synthesis, the program developed and applied spin-sensitive scanning probe microscopy techniques capable of directly probing quantum states and dynamic processes with atomic-scale spatial resolution. These capabilities enabled direct observation and characterization of quantum structures at the single-atom level. While the research activities were primarily hypothesis-driven fundamental investigations, the program adopted a comprehensive materials-by-design framework aimed at translating scientific discoveries into technological concepts compatible with scalable and intelligent manufacturing approaches.

36 MATERIALS SCIENCE↗

DOE OSTI2016

Bridging the gap between sustainable technology adoption and protecting natural resources: Predicting intentions to adopt energy management technologies in California

To achieve energy savings, emerging energy management technologies and programs require customer adoption. Although a variety of models can be used to explain the adoption of energy management technologies and programs, they overlook the seemingly unconventional element of level of affiliation with nature. In fact, connectedness to nature has been identified as an important driver of many pro-environmental behaviors, but its role in pro-environmental technology adoption is also not well understood. Can affiliation with nature help to bridge the apparent gap—and complex chain of events—between sustainable technology adoption and protecting natural resources? Based on survey data from 856 southern California residents, this study investigated the influence of connectedness to nature and other factors on intentions to adopt five energy management technologies and programs: using three platforms to monitor home energy use (website, mobile phone application, in-home display); signing up for a time-of-use pricing plan; and participating in demand response events. Regression results showed that nature connectedness was the strongest predictor of all outcomes such that higher nature connectedness predicted greater likelihood of technology and program adoption. In conclusion, these findings suggest that connectedness to nature may facilitate “bridging the logic gap” between sustainable innovation adoption and environmental protection.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2017

Final Technical Report for GO17004 Regulatory Logic: Codes and Standards for the Hydrogen Economy

The objectives of this project are to: develop a robust supporting research and development program to provide critical hydrogen behavior data and a detailed understanding of hydrogen combustion and safety across a range of scenarios, needed to establish setback distances in building codes and minimize the overall data gaps in code development; support and facilitate the completion of technical specifications by the International Organization for Standardization (ISO) for gaseous hydrogen refueling (TS 20012) and standards for on-board liquid (ISO 13985) and gaseous or gaseous blend (ISO 15869) hydrogen storage by 2007; support and facilitate the effort, led by the NFPA, to complete the draft Hydrogen Technologies Code (NFPA 2) by 2008; with experimental data and input from Technology Validation Program element activities, support and facilitate the completion of standards for bulk hydrogen storage (e.g., NFPA 55) by 2008; facilitate the adoption of the most recently available model codes (e.g., from the International Code Council [ICC]) in key regions; complete preliminary research and development on hydrogen release scenarios to support the establishment of setback distances in building codes and provide a sound basis for model code development and adoption; support and facilitate the development of Global Technical Regulations (GTRs) by 2010 for hydrogen vehicle systems under the United Nations Economic Commission for Europe, World Forum for Harmonization of Vehicle Regulations and Working Party on Pollution and Energy Program (ECE-WP29/GRPE); and to Support and facilitate the completion by 2012 of necessary codes and standards needed for the early commercialization and market entry of hydrogen energy technologies.

08 HYDROGEN↗

DOE OSTI2016

Data Quality Objectives Supporting the Environmental Soil Monitoring Program for the Idaho National Laboratory Site

This document describes the process used to develop data quality objectives for the Idaho National Laboratory (INL) Environmental Soil Monitoring Program in accordance with U.S. Environmental Protection Agency guidance. This document also develops and presents the logic that was used to determine the specific number of soil monitoring locations at the INL Site, at locations bordering the INL Site, and at locations in the surrounding regional area. The monitoring location logic follows the guidance from the U.S. Department of Energy for environmental surveillance of its facilities.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2017

Defining Disease, Diagnosis, and Translational Medicine within a Homeostatic Perturbation Paradigm: The National Institutes of Health Undiagnosed Diseases Program Experience [plus supplemental information]

Traditionally, the use of genomic information for personalized medical decisions relies on prior discovery and validation of genotype–phenotype associations. This approach constrains care for patients presenting with undescribed problems. The National Institutes of Health (NIH) Undiagnosed Diseases Program (UDP) hypothesized that defining disease as maladaptation to an ecological niche allows delineation of a logical framework to diagnose and evaluate such patients. Herein, we present the philosophical bases, methodologies, and processes implemented by the NIH UDP. The NIH UDP incorporated use of the Human Phenotype Ontology, developed a genomic alignment strategy cognizant of parental genotypes, pursued agnostic biochemical analyses, implemented functional validation, and established virtual villages of global experts. This systematic approach provided a foundation for the diagnostic or non-diagnostic answers provided to patients and serves as a paradigm for scalable translational research.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2016

Reaching bandwidth saturation using transparent injection parallelization

Although logically available, applications may not exploit enough instantaneous communication concurrency to maximize network utilization on HPC systems. This is exacerbated in hybrid programming models that combine single program multiple data with OpenMP or CUDA. We present the design of a “multi-threaded” runtime able to transparently increase the instantaneous network concurrency and to provide near saturation bandwidth, independent of the application configuration and dynamic behavior. The runtime offloads communication requests from application level tasks to multiple communication servers. The servers use system specific performance models to attain network saturation. Our techniques alleviate the need for spatial and temporal application level message concurrency optimizations. Experimental results show improved message throughput and bandwidth by as much as 150% for 4 KB messages on InfiniBand and by as much as 120% for 4 KB messages on Cray Aries. For more complex operations such as all-to-all collectives, we observe as much as 30% speedup. This translates into 23% speedup on 12,288 cores for a NAS FT implemented using FFTW. We observe as much as 76% speedup on 1500 cores for an already optimized UPC+OpenMP geometric multigrid application using hybrid parallelism. For the geometric multigrid GPU implementation, we observe as much as 44% speedup on 512 GPUs.

Chaimov, Nicholas↗

DOE OSTI2024

Assessment and Coordination of EVSE Cybersecurity Standards

Cybersecurity certification programs for Electric Vehicle Supply Equipment (EVSE) are fragmented due to no single certification covering all aspects of the device and additionally the existence of multiple programs and under different levels of regulation. These devices are also confronted by the intricate assembly of product software, firmware, and hardware. Devices contain both logical and physical interfaces. These multifaceted devices have vulnerabilities at many levels and interconnect with other potentially vulnerable systems including the electric vehicle, the cloud where data and payment information are stored, and the electric grid and electric grid equipment including utilities. Of the EVSE certification programs that are found, none are directly for the cybersecurity of EVSE. Many standards are for safety, specifically battery safety, some are cybersecurity standards for other types of equipment and can be modeled for EVSE. In specific, ISA/IEC 62443 is found to be significantly in line with EVSE security needs and will be used in future testing to certify EVSE and help guide the project to demonstrate where gaps exist, where strengths lie in the standard and how this can be used to lead the certification efforts in harmonizing EVSE cybersecurity standards. In addition, there are multiple efforts that are currently seeking to build EVSE standards or revise existing standards to address gaps. This effort is seeking to establish a cybersecurity program for EVSE that will inform customers and help increase the level of security across products and state EVSE procurements to achieve consistency across different jurisdictions.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2013

Roadmap to a Sustainable Structured Trusted Employee Program

Organizations (facility, regulatory agency, or country) have a compelling interest in ensuring that individuals who occupy sensitive positions affording access to chemical biological, radiological and nuclear (CBRN) materials facilities and programs are functioning at their highest level of reliability. Human reliability and human performance relate not only to security but also focus on safety. Reliability has a logical and direct relationship to trustworthiness for the organization is placing trust in their employees to conduct themselves in a secure, safe, and dependable manner. This document focuses on providing an organization with a roadmap to implementing a successful and sustainable Structured Trusted Employee Program (STEP).

Coates, Cameron W.↗

DOE OSTI2017

ESnet Network Operating System (ENOS)

ENOS is a prototype next-generation ESnet architecture for handling data-intensive science workflows. The concept of a 'network operating system', a software layer that enables applications to get information about the network and to program it to meet its needs, has been around in academic papers for a while but appears to be feasible now due to the wide adoption of the Software-Defined Networking (SDN) paradigm. The SDN paradigm constitutes a network architecture that separates the control plane from the distributed data plane and provides logical centralization of the network control and state. These logical central control plane capabilities can be evolved to become the operating system through which the network policies are implemented across the entire network and applications can program network behavior.

ESnet↗

DOE OSTI2026

Navigating Large Chemical Spaces Using Graph Theory and Integer Programming

Navigating and analyzing large chemical spaces are necessary to accelerate the design and discovery of new molecules and chemical processes. In this work, we introduce a computational framework that integrates graph theory and integer programming to enable the efficient navigation of large chemical spaces. Our framework represents the chemical space as a graph, wherein nodes represent molecules and edges represent the degree of similarity or connectivity based on domain-specific information. Using the graph representation, we identify representative molecules by computing the so-called minimum dominating set (MDS), which in our context is the minimum set of molecules that is connected to all other molecules. We present a suite of solution strategies for the MDS problem including heuristic and rigorous integer programming (IP) approaches. We show that these approaches allow us to capture physicochemical properties and domain-specific logic and constraints, facilitating the identification of molecules with the target properties. We demonstrate the effectiveness of the proposed approach by navigating the chemical space of per- and polyfluoroalkyl substances (PFAS); this comprises approximately 15,000 molecular structures. We compare our framework against traditional dimensionality reduction and clustering methods such as t-SNE and K-means clustering.

Chemical structure↗

DOE OSTI2023

Characterization of Quantum Frequency Processors

Frequency-bin qubits possess unique synergies with wavelength-multiplexed lightwave communications, suggesting valuable opportunities for quantum networking with the existing fiber-optic infrastructure. Although the coherent manipulation of frequency-bin states requires highly controllable multi-spectral-mode interference, the quantum frequency processor (QFP) provides a scalable path for gate synthesis leveraging standard telecom components. Here, we summarize the state of the art in experimental QFP characterization. Distinguishing between physically motivated “open box” approaches that treat the QFP as a multiport interferometer, and “black box” approaches that view the QFP as a general quantum operation, we highlight the assumptions and results of multiple techniques, including quantum process tomography of a tunable beamsplitter—to our knowledge the first full process tomography of any frequency-bin operation. Our findings should inform future characterization efforts as the QFP increasingly moves beyond proof-of-principle tabletop demonstrations toward integrated devices and deployed quantum networking experiments.

42 ENGINEERING↗

DOE OSTI2020

Method and apparatus for maintaining data coherence in a non-uniform compute device

A data processing apparatus includes one or more host processors with first processing units, one or more caches with second processing unit, a non-cache memory having a third processing unit and a reorder buffer operable to maintain data order during execution of a program of instructions. An instruction scheduler routes instructions to the processing units. Data coherence is maintained by control logic that blocks access to data locations in use by a selected processing unit other than the selected processing unit until data associated with the data locations are released from the reorder buffer. Data stored in the cache is written to the memory if it is already in a modified state, otherwise the state is set to the modified state. A memory controller may be used to restrict access to memory locations to be operated on.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

A Pulse Generation Framework with Augmented Program-aware Basis Gates and Criticality Analysis

Near-term intermediate scale quantum (NISQ) de- vices are subject to considerable noise and short coherence time. Consequently, it is critical to minimize circuit execution latency. Traditionally, each basis gate of a transpiled circuit is decoded into a fixed episode of the device control pulses. Recently, people started to investigate merged pulse generation for customized gates through quantum optimal control (QOC). However, existing QOC approaches face the challenges of (i) restricted search space due to prohibitive compilation overhead; (ii) suboptimal end-to-end performance due to aggressive local optimization and falsely introduced dependency among the customized gates; (iii) inadequate adaptivity towards system calibration, which is critical for NISQ devices. In this work, we propose PAQOC, a novel QOC framework that can (i) automatically detect frequently encountered gate patterns in the logical circuit by modeling the problem as a subgraph mining process and reuse these patterns to enable much larger search space exploration (i.e., program aware); (ii) systemically construct customized gate-set based on the impact to the overall program latency (i.e., criticality-aware); and (iii) quickly adapt to system re-calibration thanks to the small-scale pattern-based gate generation (i.e., adaptivity-aware). PAQOC achieves a good tradeoff between circuit performance and compilation time, allowing fully automatic, single stop, ad- hoc customized pulse generation for more efficient execution of user programs on NISQ devices. Evaluations using fifteen applications show that PAQOC can achieve on average 1.95× speedup of the circuit latency and achieve on average 36.7% reduction in compilation overhead. With PAQOC, circuits can run faster with reduced noise, allowing deeper circuits to be tested within the coherence time of present NISQ platforms.

Chen, Yanhao↗

DOE OSTI2015

Data Quality Objectives Supporting the Environmental Direct Radiation Monitoring Program for the Idaho National Laboratory

This document presents the development of the data quality objectives (DQOs) for the Idaho National Laboratory (INL) Environmental Direct Radiation Monitoring Program and follows the Environmental Protection Agency (EPA) DQO process (EPA 2006). This document also develops and presents the logic to determine the specific number of direct radiation monitoring locations around INL facilities on the desert west of Idaho Falls and in Idaho Falls, at locations bordering the INL Site, and in the surrounding regional area. The selection logic follows the guidance from the Department of Energy (DOE) (2015) for environmental surveillance of DOE facilities.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Controlling accesses to a branch prediction unit for sequences of fetch groups

An electronic device is described that handles control transfer instructions (CTIs) when executing instructions in program code. The electronic device has a processor that includes a branch prediction functional block and a sequential fetch logic functional block. The sequential fetch logic functional block determines, based on a record associated with a CTI, that a specified number of fetch groups of instructions that were previously determined to include no CTIs are to be fetched for execution in sequence following the CTI. When each of the specified number of fetch groups is fetched and prepared for execution, the sequential fetch logic prevents corresponding accesses of the branch prediction functional block for acquiring branch prediction information for instructions in that fetch group.

Yalavarti, Adithya↗

DOE OSTI2023

Development of an Energy Services Interface for the EGoT

The Energy Services Interface (ESI) is a set of rules that ensure private, secure, and trustworthy information exchange between Grid Service Providers (GSPs) and utility customers. Large-scale adoption of Distributed Energy Resources (DERs) will be necessary for GSPs to dispatch effective grid services, and to stimulate technological innovations in DER and DERMS (DER Management Systems) technologies, as well as novel grid service programs. The ESI promotes these objectives by advancing a set of rules and interoperability requirements that define bi-directional, service-oriented, logical interfaces between GSPs and customers’ DERs, with expectations for privacy, security, and trust. The ESI rules and interoperability requirements establish boundaries between customers and GSPs that delineate the functions and responsibilities that must be implemented by the developers of Energy Grid of Things (EGoT) ecosystem products. These rules impose constraints on the implementation of a DERMS. The ESI interoperability requirements are based on the Interoperability Maturity Model (IMM), developed by the Grid Modernization Laboratory Consortium. By emphasizing private, secure, and trustworthy information exchange, and by mandating a service-oriented and interoperable architecture, the ESI promotes the development of an EGoT ecosystem that motivates customer participation and technological innovation. Interoperability will encourage innovation by reducing barriers to entry and increasing confidence of stakeholders. Customers will be willing to participate in DER service programs that establish trust and emphasize customer choice. Large-scale customer participation ensures GSPs have ample DER resources to provide grid services that have significant impact on grid reliability and reduce electricity cost for consumers. This in turn signals economic opportunities that encourage innovation, resulting in the development of a robust EGoT ecosystem.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2024

FTTN: Feature-Targeted Testing for Numerical Properties of NVIDIA & AMD Matrix Accelerators

While NVIDIA has been the dominant provider of GPUs for HPC and ML, now AMD has several offerings of GPUs. This encourages programmers to try out AMD GPUs for new codes and also port existing codes over. Unfortunately, without understanding the floating-point differences between these GPU types, software development or porting can introduce bugs—and currently such an understanding is lacking. The magnitude of this open question becomes clear if one imagines the the number of floating-point precision choices (FP16, FP32, etc.), floating-point formats (standard floats, brain-float, etc.), and execution units available (elementary units, matrix/tensor cores, etc.) Questions such as rounding modes and subnormal support are also important. Most of these answers are unknown today or are hard to access. We provide the first testing-guided approach that answers a significant number of these questions. We also devise tests to reveal internal information (e.g., extra bits kept) to make sure that our findings are reliable. Many of our tests employ systematically generated random-programs, others apply fast-math flags and some involve fused multiplyadd. Especially for tensor/matrix cores, the tests have nontrivial logic that we present Our testing approach is reusable for the plethora of GPUs yet to be introduced. Our findings include up to 7 ulps of difference between NVIDIA and AMD for sin and cos at FP32 precision and 3 ulp at FP64. In our study of matrix cores (NVIDIA) and tensor cores (AMD), we have extensively characterized rounding modes (truncation versus round-to-nearest), the number of extra internal bits kept (whether 3 bits are kept or not), subnormal support for inputs and outputs across four different floating-point formats and across NVIDIA A100 and AMD MI250X GPUs. We believe that this wealth of data becoming available for the first time may help avoid significant porting bugs when migrating code across these platforms.

Li, Xinyi↗

DOE OSTI2015

Failure detection in high-performance clusters and computers using chaotic map computations

A programmable media includes a processing unit capable of independent operation in a machine that is capable of executing 10.sup.18 floating point operations per second. The processing unit is in communication with a memory element and an interconnect that couples computing nodes. The programmable media includes a logical unit configured to execute arithmetic functions, comparative functions, and/or logical functions. The processing unit is configured to detect computing component failures, memory element failures and/or interconnect failures by executing programming threads that generate one or more chaotic map trajectories. The central processing unit or graphical processing unit is configured to detect a computing component failure, memory element failure and/or an interconnect failure through an automated comparison of signal trajectories generated by the chaotic maps.

97 MATHEMATICS AND COMPUTING↗