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DOE OSTI2021

Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs

We report that community efforts in the computational molecular sciences (CMS) are evolving toward modular, open, and interoperable interfaces that work with existing community codes to provide more functionality and composability than could be achieved with a single program. The Quantum Chemistry Common Driver and Databases (QCDB) project provides such capability through an application programming interface (API) that facilitates interoperability across multiple quantum chemistry software packages. In tandem with the Molecular Sciences Software Institute and their Quantum Chemistry Archive ecosystem, the unique functionalities of several CMS programs are integrated, including CFOUR, GAMESS, NWChem, OpenMM, Psi4, Qcore, TeraChem, and Turbomole, to provide common computational functions, i.e., energy, gradient, and Hessian computations as well as molecular properties such as atomic charges and vibrational frequency analysis. Both standard users and power users benefit from adopting these APIs as they lower the language barrier of input styles and enable a standard layout of variables and data. These designs allow end-to-end interoperable programming of complex computations and provide best practices options by default.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Measuring impacts of California agri-environmental programs using field-scale satellite data

In the past decade, California has invested over $\$$200 million in direct grants to growers to support the adoption of agricultural practices that save water and/or improve soil health while also reducing greenhouse gas emissions. Ex-post evaluation of agri-environmental outcomes of these grant programs, however, is limited. We use satellite data to monitor changes in field-level consumptive water use and greenness (i.e. normalized difference vegetation index), a proxy for agricultural productivity, for the most frequently funded crop-types (almonds, grapes, and walnuts) in two California Department of Food and Agriculture programs. Nearly 600 fields receiving funding during the 2014–2022 period were analyzed using two causal inference methods. Fields that received grants to both upgrade irrigation systems and install irrigation water management sensors showed reduced consumptive water use and greenness by an average of 3.5% and 4.2%, respectively (significant at the 10% level). In contrast, we find that the adoption of only irrigation water management sensors, which are designed to inform irrigation scheduling and management, resulted in an average increase of 4.1% and 4.8% in consumptive water use and greenness respectively (significant at the 5% level). We find negligible effects for either consumptive water use or greenness when both pump efficiency upgrades and sensors were implemented. We further find that grants for compost addition and cover cropping led to small greenness increases of 1.7% and 2.8% respectively (significant at the 10% level) and had insignificant effects on consumptive water use. Our analysis of five agri-environmental program interventions reveals that several practice outcomes may be at odds with stated program goals of reducing water use while maintaining or improving agricultural productivity.

agriculture↗

DOE OSTI2017

Sequential computation of elementary modes and minimal cut sets in genome-scale metabolic networks using alternate integer linear programming

Elementary (flux) modes (EMs) have served as a valuable tool for investigating structural and functional properties of metabolic networks. Identification of the full set of EMs in genome-scale networks remains challenging due to combinatorial explosion of EMs in complex networks. It is often, however, that only a small subset of relevant EMs needs to be known, for which optimization-based sequential computation is a useful alternative. Most of the currently available methods along this line are based on the iterative use of mixed integer linear programming (MILP), the effectiveness of which significantly deteriorates as the number of iterations builds up. To alleviate the computational burden associated with the MILP implementation, we here present a novel optimization algorithm termed alternate integer linear programming (AILP). Results: Our algorithm was designed to iteratively solve a pair of integer programming (IP) and linear programming (LP) to compute EMs in a sequential manner. In each step, the IP identifies a minimal subset of reactions, the deletion of which disables all previously identified EMs. Thus, a subsequent LP solution subject to this reaction deletion constraint becomes a distinct EM. In cases where no feasible LP solution is available, IP-derived reaction deletion sets represent minimal cut sets (MCSs). Despite the additional computation of MCSs, AILP achieved significant time reduction in computing EMs by orders of magnitude. The proposed AILP algorithm not only offers a computational advantage in the EM analysis of genome-scale networks, but also improves the understanding of the linkage between EMs and MCSs.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2021

Enabling Pulse-level Programming, Compilation, and Execution in XACC

Noisy gate-model quantum processing units (QPUs) are currently available from vendors over the cloud, and digital quantum programming approaches exist to run low-depth circuits on physical hardware. These digital representations are ultimately lowered to pulse-level instructions by vendor quantum control systems to affect unitary evolution representative of the submitted digital circuit. Vendors are beginning to open this pulse-level control system to the public via specified interfaces. Robust programming methodologies, software frameworks, and backend simulation technologies for this analog model of quantum computation will prove critical to advancing pulse-level control research and development. Prototypical use cases for this include error mitigation, optimal pulse control, and physics-inspired pulse construction. Here we present an extension to the XACC quantum-classical software framework that enables pulse-level programming for superconducting, gate-model quantum computers, and a novel, general, and extensible pulse-level simulation backend for XACC that scales on classical compute clusters via MPI. Our work enables custom backend Hamiltonian definitions and gate-level compilation to available pulses with a focus on performance and scalability. We end with a demonstration of this capability, and show how to use XACC for pertinent pulse-level programming tasks.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

Exponential Decay in the Sensitivity Analysis of Nonlinear Dynamic Programming

In this report, we study the sensitivity of discrete-time dynamic programs with nonlinear dynamics and objective to perturbations in the initial conditions and reference parameters. Under uniform controllability and boundedness assumptions for the problem data, we prove that the directional derivative of the optimal state and control at time $k$, $x^*_k$, and $u^*_k$, with respect to the reference signal at time $i$, $d_i$, will have exponential decay in terms of $|k-i|$ with a decay rate $\rho$ independent of the temporal horizon length. The key technical step is to prove that a version of the convexification approach proposed by Verschueren et al. can be applied to the KKT conditions and results in a convex quadratic program with uniformly bounded data. In turn, Riccati techniques can be further employed to obtain the sensitivity result, borne from the observation that the directional derivatives are solutions of quadratic programs with structure similar to the KKT conditions themselves. We validate our findings with numerical experiments on a small nonlinear, nonconvex, dynamic program.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2016

Enhancing Participation in the U.S. Global Change Research Program

The US Global Change Research Program (USGCRP) is a collection of 13 Federal entities charged by law to assist the United States and the world to understand, assess, predict, and respond to human-induced and natural processes of global change. As the understanding of global change has evolved over the past decades and as demand for scientific information on global change has increased, the USGCRP has increasingly focused on research that can inform decisions to cope with current climate variability and change, to reduce the magnitude of future changes, and to prepare for changes projected over coming decades. Overall, the current breadth and depth of research in these agencies is insufficient to meet the country's needs, particularly to support decision makers. This report provides a rationale for evaluating current program membership and capabilities and identifying potential new agencies and departments in the hopes that these changes will enable the program to more effectively inform the public and prepare for the future. It also offers actionable recommendations for adjustments to the methods and procedures that will allow the program to better meet its stated goals.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2015

Jamaica National Net-Billing Pilot Program Evaluation

This technical report discusses the effectiveness of the Jamaica Public Service Company Limited Net-Billing Pilot Program. The National Renewable Energy Laboratory (NREL) collected and analyzed data from a wide range of stakeholders, conducted in-country research, and compared program elements to common interconnection practices to form programmatic recommendations for the Jamaica context. NREL finds that the net-billing pilot program has successfully contributed to the support of the emerging solar market in Jamaica with the interconnection of 80 systems under the program for a total of 1.38 megawatts (MW) at the time of original analysis.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2016

Germany-US Nuclear Theory Exchange Program for QCD Studies of Hadrons & Nuclei 'GAUSTEQ'

GAUSTEQ was a Germany-U.S. exchange program in nuclear theory whose purpose was to focus research efforts on QCD studies of hadrons and nuclei, centered around the current and future research programs of Jefferson Lab and the Gesellschaft fur Schwerionenforschung (GSI) in Germany. GAUSTEQ provided travel support for theoretical physicists at US institutions conducting collaborative research with physicists in Germany. GSI (with its Darmstadt and Helmholtz Institute Mainz braches) served as the German “hub” for visits of U.S. physicists, while Jefferson Lab served as the corresponding “hub” for visits of German physicists visiting U.S. institutions through the reciprocal GUSTEHP (German-US Theory Exchange in Hadron Physics) program. GAUSTEQ was funded by the Office of Nuclear Physics of the U.S. Department of Energy, under Contract No.DE-SC0006758 and officially managed through Old Dominion University in Norfolk, Virginia. The program ran between 2011 and 2015.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2018

Final Report from The University of Texas at Austin for DEGAS: Dynamic Global Address Space programming environments

The Dynamic, Exascale Global Address Space programming environment (DEGAS) project will develop the next generation of programming models and runtime systems to meet the challenges of Exascale computing. Our approach is to provide an efficient and scalable programming model that can be adapted to application needs through the use of dynamic runtime features and domain-specific languages for computational kernels. We address the following technical challenges: Programmability: Rich set of programming constructs based on a Hierarchical Partitioned Global Address Space (HPGAS) model, demonstrated in UPC++. Scalability: Hierarchical locality control, lightweight communication (extended GASNet), and ef- ficient synchronization mechanisms (Phasers). Performance Portability: Just-in-time specialization (SEJITS) for generating hardware-specific code and scheduling libraries for domain-specific adaptive runtimes (Habanero). Energy Efficiency: Communication-optimal code generation to optimize energy efficiency by re- ducing data movement. Resilience: Containment Domains for flexible, domain-specific resilience, using state capture mechanisms and lightweight, asynchronous recovery mechanisms. Interoperability: Runtime and language interoperability with MPI and OpenMP to encourage broad adoption.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Brief Overview of the DOE/NNSA Nuclear Criticality Safety Program [Slides]

The mission of the DOE/NNSA Nuclear Criticality Safety Program is to provide sustainable expert leadership, direction and the technical infrastructure necessary to develop, maintain, and disseminate the essential technical tools, training, and data required to support safe, efficient fissionable material operations within DOE. The vision of the program is to create a continually improving, adaptable, and transparent program that communicates and collaborates globally to incorporate technology, practices, and programs to be responsive to the essential technical needs of those responsible for developing, implementing, and maintaining nuclear criticality safety.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

DOE OSTI2023

National Electric Vehicle Infrastructure Formula Program Annual Report: Plan Year 2022-2023

The National Electric Vehicle Infrastructure (NEVI) Formula Program provides nearly $5 billion over 5 years to help states, the District of Columbia, and Puerto Rico (hereafter referred to as “states”) create a network of fast EV charging stations along designated Federal Highway Administration (FHWA) Alternative Fuel Corridors (AFCs), with emphasis along the Interstate Highway System. The first-year deployment plans were submitted to and reviewed by the Joint Office and FHWA and certified by FHWA in September 2022. To support the rollout of the NEVI Formula Program, the Joint Office has been providing technical assistance to the states since February 2022 and has developed DriveElectric.gov to serve as the front door for federal efforts to build out a national charging network. This report summarizes the key activities of the Joint Office in relation to the NEVI program and provides an individual and collective overview of the first-year deployment plans. The Joint Office will utilize the summary of these plans to inform program improvement and future technical assistance activities to support the states as they begin to implement their EV charging infrastructure.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2024

Driving Affordable Decarbonization: Inclusive Utility Program Designs for Disadvantaged Communities

Our research team worked with 17 utility partners from various U.S. regions to study current utility program practices. We identified the key characteristics of these programs and the challenges and opportunities in implementing them. Through our research, we provide a pragmatic, design-oriented, and customer-centered perspective for effective program design and implementation. We identify 13 successful characteristics of program design that may be considered by utility partners.

disadvantaged communities↗

DOE OSTI2024

Lessons from Artist in Residence Program Design and Impact

As a national laboratory, Pacific Northwest National Laboratory (PNNL) seeks to be on the leading edge of public interest research and deliver innovation, a core value of the institution. Through the support of the U.S. Department of Energy’s Water Power Technologies Office, PNNL has convened a workshop entitled Advancing Energy Futures through Art in Seattle, Washington, on August 19th and 20th, 2024. An explicit focus on Artist in Residence (AiR) programs initiates the discussion, as this is one of the few clear places where public interest research, artistic engagement, and energy futures have aligned. The workshop proposes to hear from program managers of successful AiR programs, scientists, and artists who work in the energy futures space, to discuss AiR program models and successful modalities for art and storytelling. This paper is provided as background context for workshop participants.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2024

National Electric Vehicle Infrastructure Formula Program (ANNUAL REPORT | PLAN YEAR 2023–2024)

The 2021 Infrastructure Investment and Jobs Act, also known as the Bipartisan Infrastructure Law (BIL), invests $\$$7.5 billion to build out a national electric vehicle (EV) charging network and created the Joint Office of Energy and Transportation (Joint Office) to “study, plan, coordinate, and implement issues of joint concern between the two agencies.” The BIL represents a historic effort to electrify the U.S. transportation system, which has significant potential to reduce U.S. greenhouse gas emissions and help tackle the climate crisis. The U.S. transportation sector accounts for one-third of the nation’s greenhouse gas emissions—the largest share of all primary sectors, including electricity production, industry, commercial and residential, and agriculture. The National Electric Vehicle Infrastructure (NEVI) Formula Program, one of the BIL funding programs, was launched in February 2022, providing nearly $\$$5 billion over 5 years to help states, the District of Columbia, and Puerto Rico (hereafter referred to as “states”) create a network of EV charging stations beginning with designated Federal Highway Administration (FHWA) Alternative Fuel Corridors (AFCs), with an emphasis on the Interstate Highway System. The funding is made available to the states in allocations each year pending FHWA certification of the state’s annual deployment plan. The NEVI program is in its third year, so there's a lot to celebrate. As of July 2024, 39 states have released solicitations for their NEVI programs and eight states have opened their first NEVI-funded stations (61 ports in total), which have already powered thousands of charging sessions for EV drivers across America. Additional stations are in the pipeline with more than 2,500 additional ports having been awarded or conditionally awarded by the states. All states released their Fiscal Year (FY) 2024 deployment plan updates to reflect the new minimum requirements and guidance, and several states added newly designated EV AFCs in their FY 2024 deployment plan updates, bringing the total AFC network of EV corridors to more than 81,000 miles.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2025

Driving Affordable Energy Through Utility Program Design

The presentation is aimed to teach participants about achieving affordable energy through utility program design. Learning objectives include: identify key utility program characteristics that support affordability and consumer choice; apply best practices in outreach, eligibility, and evaluation to improve program design; and evaluate strategies for aligning program design with customer needs and regulatory goals.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2024

Energy Technology Proving Ground Program Plan

New methods of energy production and distribution are required to meet clean energy goals and demands across all U.S. energy sectors. Idaho National Laboratory’s (INL) Integrated Energy Systems (IES) initiative is enabling clean energy research, development, and demonstration (RD&D) activities. To date, IES demonstration programs have been limited by distributed infrastructure and a lack of large-scale facilities to accommodate industry-scale research of Technical Readiness Level (TRL) 6-8 technologies. The IES initiative plans to eliminate these constraints by establishing a new research complex at INL known as the Energy Technology Proving Ground (Proving Ground) to be led by the Energy and Environment Science and Technology Directorate. The Energy and Environment Science and Technology (EES&T) directorate, one of five Idaho National Laboratory (INL) RD&D organizations, focuses on clean energy technologies that anchor the industry-enabling research of the Proving Ground. The Proving Ground will combine diverse clean energy systems into lean integrated test bed of independent multiscale capabilities available to the government and commercial industries to perform research; and will enable INL’s goal of becoming a Net-Zero entity by 2031. This program encompasses existing and new research space at both the in-town Research and Education Campus (REC) and the Arco desert site (the Site). The Proving Ground will support the maturation of IES technologies from TRL 1 through 8 by providing the infrastructure and capabilities needed to sustain a continuum of RD&D from basic science to industry-scale. To establish The Proving Ground and meet INL’s net-zero goals by 2031, nine research program areas have been identified within the IES initiative that require expanded and new capital infrastructure. This program plan provides guidance for establishing the Proving Ground at the Site for plug-and-play pilot testing and proofing of integrated energy system functionality including fission and renewable energy sources for industry driven application platforms.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2025

Energy Technology Proving Ground FY-2026 Program Plan (Rev.1)

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2016

OpenStudio: A Platform for Ex Ante Incentive Programs

Many utilities operate programs that provide ex ante (up front) incentives for building energy conservation measures (ECMs). A typical incentive program covers two kinds of ECMs. ECMs that deliver similar savings in different contexts are associated with pre-calculated 'deemed' savings values. ECMs that deliver different savings in different contexts are evaluated on a 'custom' per-project basis. Incentive programs often operate at less than peak efficiency because both deemed ECMs and custom projects have lengthy and effort-intensive review processes--deemed ECMs to gain confidence that they are sufficiently context insensitive, custom projects to ensure that savings are claimed appropriately. DOE's OpenStudio platform can be used to automate ex ante processes and help utilities operate programs more efficiently, consistently, and transparently, resulting in greater project throughput and energy savings. A key concept of the platform is the OpenStudio Measure, a script that queries and transforms building energy models. Measures can be simple or surgical, e.g., applying different transformations based on space-type, orientation, etc. Measures represent ECMs explicitly and are easier to review than ECMs that are represented implicitly as the difference between a with-ECM and without-ECM models. Measures can be automatically applied to large numbers of prototype models--and instantiated from uncertainty distributions--facilitating the large scale analysis required to develop deemed savings values. For custom projects, Measures can also be used to calibrate existing building models, to automatically create code baseline models, and to perform quality assurance screening.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗