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At least 487 records · Page 27

Integration of domain and resource-based reasoning for real-time control in dynamic environments

A real-time software controller that successfully integrates domain-based and resource-based control reasoning to perform task execution in a dynamically changing environment is described. The design of the controller is based on the concept of partitioning the process to be controlled into a set of tasks, each of which achieves some process goal. It is assumed that, in general, there are multiple ways (tasks) to achieve a goal. The controller dynamically determines current goals and their current criticality, choosing and scheduling tasks to achieve those goals in the time available. It incorporates rule-based goal reasoning, a TMS-based criticality propagation mechanism, and a real-time scheduler. The controller has been used to build a knowledge-based situation assessment system that formed a major component of a real-time, distributed, cooperative problem solving system built under DARPA contract. It is also being employed in other applications now in progress.

Morgan, Keith↗

The Consolidated Planning and Scheduling System for Space Transportation and Space Station operations - Successful development experience

In 1992, NASA made the decision to evolve a Consolidated Planning System (CPS) by adding the Space Transportation System (STS) requirements to the Space Station Freedom (SSF) planning software. This paper describes this evolutionary process, which began with a series of six-month design-build-test cycles, using a domain-independent architecture and a set of developmental tools known as the Advanced Scheduling Environment. It is shown that, during these tests, the CPS could be used at multiple organizational levels of planning and for integrating schedules from geographically distributed (including international) planning environments. The potential for using the CPS for other planning and scheduling tasks in the SSF program is being currently examined.

Hornstein, Rhoda S.↗

Overview of NASA's Earth Science Data Systems

For over the last 15 years, NASA's Earth Science Enterprise (ESE) has devoted a tremendous effort to design and build the Earth Observing System (EOS) Data and Information System (EOSDIS) to acquire, process, archive and distribute the data of the EOS series of satellites and other ESE missions and field programs. The development of EOSDIS began with an early prototype to support NASA data from heritage missions and progressed through a formal development process to today's system that supports the data from multiple missions including Landsat 7, Terra, Aqua, SORCE and ICESat. The system is deployed at multiple Distributed Active Archive Centers (DAACs) and its current holdings are approximately 4.5 petabytes. The current set of unique users requesting EOS data and information products exceeds 2 million. While EOSDIS has been the centerpiece of NASA's Earth Science Data Systems, other initiatives have augmented the services of EOSDIS and have impacted its evolution and the future directions of data systems within the ESE. ESDIS had an active prototyping effort and has continued to be involved in the activities of the Earth Science Technology Office (ESTO). In response to concerns from the science community that EOSDIS was too large and monolithic, the ESE initiated the Earth Science Information Partners (ESP) Federation Experiment that funded a series of projects to develop specialized products and services to support Earth science research and applications. Last year, the enterprise made 41 awards to successful proposals to the Research, Education and Applications Solutions Network (REASON) Cooperative Agreement Notice to continue and extend the ESP activity. The ESE has also sponsored a formulation activity called the Strategy for the Evolution of ESE Data Systems (SEEDS) to develop approaches and decision support processes for the management of the collection of data system and service providers of the enterprise. Throughout the development of its earth science data systems, NASA has had an active collaboration with a number of interagency and international partners. One of the mechanisms that has been extremely helpful in initiating and promoting this collaboration has been NASA's participation in the Committee on Earth Observation Satellites (CEOS) and its Working Group on Information Systems and Services (WGISS). The CEOS members, working together, have implemented an International Directory Network that enables users to locate collections of earth science data held by the international community and an International Catalog System to search and order specific data products. CEOS WGISS has also promoted the international interest in the Open GIS Consortium s specifications that further advance the access and use of geospatial data and the interoperation of GTS components. These are just a few highlights of the benefits that member agencies gain from CEOS participation.

McDonald, Kenneth↗

Dynamic and Responsive Distributed Energy Resource Education Solutions for Building, Fire, and Safety Department Officials (Final Technical Report)

From April 2021 through March 2024, the Interstate Renewable Energy Council (IREC) led a collaborative project to develop a free online clearinghouse of educational resources about solar photovoltaics (PV), energy storage systems (ESS), electric vehicle supply equipment (EVSE), and grid-interactive efficient building (GEB) technologies. Two websites—the Clean Energy Clearinghouse and CleanEnergyTraining.org—housed over 70 educational resources. Over the course of the three-year project, 154,272 unique visitors accessed the learning materials. Learner feedback was overwhelmingly positive. Even through the end of the project, there was sustained demand for education and communication. A primary innovation of the project was to drive multiple complementary audiences to the same place. Building owners, designers, installation contractors and developers, authorities having jurisdiction (AHJs), and fire service personnel all benefit from a shared understanding of clean energy technologies, including safety and code-related requirements. When considering the impact on the target audience, the project team worked with partners and advisors to inform resource creation and delivery in such a way as to address key motivational factors of the target audience and compel each user to seek additional information on the topic and return to the Clean Energy Clearinghouse website as their central location for more information. Resources were intentionally developed to be concise—five to 15 minutes—and accessible, meaning not overly technical. Providing basic information demystified the technologies and invited the professional to explore additional learning opportunities. Awardee and partner collaboration was key to project success. IREC facilitated collaboration among the other Topic 2 awardees, Southface and New Buildings Institute (NBI). The three awardees shared relevant information gained through discovery and validation questionnaires that informed product development and reduced duplication of effort by coordinating the development of complementary, and not competing, educational resources. Inspired by this collaboration, IREC brought on additional partners even in the final year of the project. Five regional energy efficiency organizations were part of the project, which expanded the connection between efficiency and distributed energy resources. We also included resources on the Clearinghouse that were developed through other federally funded projects, such as the Buildings Energy Efficiency Frontiers & Innovation Technologies (BENEFIT) program. The website was developed with the learner in mind, and not solely the funding source. Feedback from stakeholders throughout the project, and especially in its final year, indicated the need for continued education and facilitated communication among stakeholders to further the safe and widespread adoption of clean energy.

14 SOLAR ENERGY↗

Human Factors and Technologies Design to Improve User Acceptance of Pooled Rideshare for Increasing Transportation System Energy Efficiency

This multi-year project delivered a comprehensive, human-factors-driven framework to understand, model, and improve pooled rideshare (PR) adoption in the United States. Through three large-scale national survey studies involving more than 16,000 participants across multiple cities and demographic groups, the research established one of the most extensive datasets to date on user perceptions, behavioral barriers, and service expectations related to pooled rideshare. These data revealed key human factors barriers of user acceptance of PR and suggested potential actionable experience optimizations that could lead to increased PR usage. This foundational knowledge guided the development of novel human-factors models and behavioral choice models that quantify how psychological, demographic, and trip-level factors influence willingness to pool. Building on these empirical insights, the project developed advanced behavioral modeling tools, including mixed logit and integrated choice and latent variable models, to capture both observable and latent influences on PR adoption. These models significantly improved the ability to predict riders’ acceptance of pooled trips, explaining choice heterogeneity through latent constructs such as safety, service experience, privacy concerns, time sensitivity, and environmental attitudes. Together, these models provide a robust analytical foundation for designing PR systems that more effectively meet user needs. The project translated human-factors insights and behavioral models into actionable technology innovations by extending POLARIS—an agent-based, activity-based travel simulation platform—into a fully functional pooled rideshare simulation environment. New PR modules, acceptance models, and regional scenarios were implemented for Greenville, SC and Austin, TX, enabling high-fidelity validation of algorithmic strategies under realistic demand and traffic conditions. The simulation platform supported the development and evaluation of adaptive discount-based assignment algorithms, enhanced willingness-to-pay formulations, demographic-aware incentive mechanisms, and a proactive joint assignment and repositioning strategy. Simulation results demonstrated substantial gains in pooling uptake, average vehicle occupancy, energy efficiency, and fleet profitability. In Greenville, pooling adoption more than doubled, while reductions in vehicle-miles traveled and energy consumption were significant. In Austin, pooling improvements were achieved with minimal service-quality trade-offs, and profitability increased across all fleet sizes. Through this research, we developed a comprehensive understanding of the human factors barriers that limit user acceptance of pooled rideshare services. These insights enabled the design of human-factors-aware pooled rideshare technologies that more effectively address user concerns and improve adoption rates. By integrating these models into an advanced agent-based simulation framework, we demonstrated that higher adoption of pooled rideshare can lead to measurable improvements in energy efficiency and system performance. Together, these contributions establish a validated pathway from human-centered analysis to technology development and energy-saving outcomes, supporting national goals for more sustainable and efficient mobility systems.

Jia, Yunyi↗

Transition flight control room automation

The Workstation Prototype Laboratory is currently working on a number of projects which can have a direct impact on ground operations automation. These projects include: (1) The fuel cell monitoring system (FCMS), which will monitor and detect problems with the fuel cells on the shuttle. FCMS will use a combination of rules (forward/backward) and multithreaded procedures, which run concurrently with the rules, to implement the malfunction algorithms of the EGIL flight controllers. The combination of rule-based reasoning and procedural reasoning allows us to more easily map the malfunction algorithms into a real-time system implementation. (2) A graphical computation language (AGCOMPL) is an experimental prototype to determine the benefits and drawbacks of using a graphical language to design computations (algorithms) to work on shuttle or space station telemetry and trajectory data. (3) The design of a system will allow a model of an electrical system, including telemetry sensors, to be configured on the screen graphically using previously defined electrical icons. This electrical model would then be used to generate rules and procedures for detecting malfunctions in the electrical components of the model. (4) A generic message management (GMM) system is being designed for real-time applications as a message management system which sends advisory messages to a user. The primary purpose of GMM is to reduce the risk of overloading a user with information when multiple failures occur and to assist the developer in the devising an explanation facility. The emphasis of our work is to develop practical tools and techniques, including identification of appropriate software tools to support research, application, and tool building activities, while determining the feasibility of a given approach.

Welborn, Curtis Ray↗

Space Adaptation of Active Mirror Segment Concepts

This report summarizes the results of a three year effort by Blue Line Engineering Co. to advance the state of segmented mirror systems in several separate but related areas. The initial set of tasks were designed to address the issues of system level architecture, digital processing system, cluster level support structures, and advanced mirror fabrication concepts. Later in the project new tasks were added to provide support to the existing segmented mirror testbed at Marshall Space Flight Center (MSFC) in the form of upgrades to the 36 subaperture wavefront sensor. Still later, tasks were added to build and install a new system processor based on the results of the new system architecture. The project was successful in achieving a number of important results. These include the following most notable accomplishments: 1) The creation of a new modular digital processing system that is extremely capable and may be applied to a wide range of segmented mirror systems as well as many classes of Multiple Input Multiple Output (MIMO) control systems such as active structures or industrial automation. 2) A new graphical user interface was created for operation of segmented mirror systems. 3) The development of a high bit rate serial data loop that permits bi-directional flow of data to and from as many as 39 segments daisy-chained to form a single cluster of segments. 4) Upgrade of the 36 subaperture Hartmann type Wave Front Sensor (WFS) of the Phased Array Mirror, Extendible Large Aperture (PAMELA) testbed at MSFC resulting in a 40 to 5OX improvement in SNR which in turn enabled NASA personnel to achieve many significant strides in improved closed-loop system operation in 1998. 5) A new system level processor was built and delivered to MSFC for use with the PAMELA testbed. This new system featured a new graphical user interface to replace the obsolete and non-supported menu system originally delivered with the PAMELA system. The hardware featured Blue Line's new stackable processing system which included fiber optic data links, a WFS digital interface, and a very compact and reliable electronics package. The project also resulted in substantial advances in the evolution of concepts for integrated structures to be used to support clusters of segments while also serving as the means to distribute power, timing, and data communications resources. A prototype cluster base was built and delivered that would support a small array of 7 cm mirror segments. Another conceptual design effort led to substantial progress in the area of laminated silicon mirror segments. While finished mirrors were never successfully produced in this exploratory effort, the basic feasibility of the concept was established through a significant amount of experimental development in microelectronics processing laboratories at the University of Colorado in Colorado Springs. Ultimately lightweighted aluminum mirrors with replicated front surfaces were produced and delivered as part of a separate contract to develop integrated segmented mirror assemblies. Overall the project was very successful in advancing segmented mirror system architectures on several fronts. In fact, the results of this work have already served as the basic foundation for the system architectures of several projects proposed by Blue Line for different missions and customers. These include the NMSD and AMSD procurements for NASA's Next Generation Space Telescope, the HET figure maintenance system, and the 1 meter FAST telescope project.

Ames, Gregory H.↗

Design, Development and Testing of the GMI Reflector Deployment Assembly

The GMI Reflector Deployment Assembly (RDA) is an articulating structure that accurately positions and supports the main reflector of the Global Microwave Imager (GMI) throughout the 3 year mission life. The GMI instrument will fly on the core Global Precipitation Measurement (GPM) spacecraft and will be used to make calibrated radiometric measurements at multiple microwave frequencies and polarizations. The GPM mission is an international effort managed by the National Aeronautics and Space Administration (NASA) to improve climate, weather, and hydrometeorological predictions through more accurate and frequent precipitation measurements1. Ball Aerospace and Technologies Corporation (BATC) was selected by NASA Goddard to design, build, and test the GMI instrument. The RDA was designed and manufactured by ATK Aerospace Systems Group to meet a number of challenging packaging and performance requirements. ATK developed a flight-like engineering development unit (EDU) and two flight mechanisms that have been delivered to BATC. This paper will focus on driving GMI instrument system requirements, the RDA design, development, and test activities performed to demonstrate that requirements have been met.

Guy, Larry↗

A 3D Simulation Platform for Decentralized Decision-Making in Advanced Air Mobility

This paper presents a general purpose, plug-and-play simulation platform for the use of future aviation stakeholders, such as urban airspace planners, air vehicle operators, ground operation managers, air traffic controllers and aviation researchers. The presented simulator platform is envisioned to serve as a toolkit to visualize, evaluate, and configure future advanced air mobility (AAM) operations. Highlighting features of this toolkit include a modular architecture that allows multiple smart unmanned aerial systems (UASs) to remotely connect to the simulation server and participate in decentralized decision-making scenario simulations. As an example of the decentralized decision-making scenario, an inter-agent negotiation-based conflict resolution use case is considered in this paper, where the UASs leverage the on-board/on-the-edge artificial intelligence (AI) capability to continually build situational awareness, and use this information to predict future conflicts and resolve them through machine-to-machine negotiation. As such operations are non-existent at scale currently, the presented simulation platform offers a viable and cost-effective alternative for assessing the efficacy of AAM research outcomes and challenges in future shared airspace usage. The simulation platform allows plug-n-play connectivity with AI and non-AI compute modules representing individual UAS’s flight control. Each module can interact with the simulation platform independently to communicate current and desired future states, situational awareness, and conflict resolution utilization costs for inter-agent negotiation. The simulation environment orchestrates realistic operational scenarios with spatiotemporal details, dynamic events, tactical conflict-resolution methods, interfaces for customizing air traffic control parameters, and information exchange uncertainties. In the future, this can serve as a community focused cloud simulation platform, incorporating multi-stakeholder airspace constraints from regulatory, government, city, and local agencies.

Aditya N Das↗

A 3D Simulation Platform for Decentralized Decision-Making in Advanced Air Mobility

This paper presents a general purpose, plug-and-play simulation platform for the use of future aviation stakeholders, such as urban airspace planners, air vehicle operators, ground operation managers, air traffic controllers and aviation researchers. The presented simulator platform is envisioned to serve as a toolkit to visualize, evaluate, and configure future advanced air mobility (AAM) operations. Highlighting features of this toolkit include a modular architecture that allows multiple smart unmanned aerial systems (UASs) to remotely connect to the simulation server and participate in decentralized decision-making scenario simulations. As an example of the decentralized decision-making scenario, an inter-agent negotiation-based conflict resolution use case is considered in this paper, where the UASs leverage the on-board/on-the-edge artificial intelligence (AI) capability to continually build situational awareness, and use this information to predict future conflicts and resolve them through machine-to-machine negotiation. As such operations are non-existent at scale currently, the presented simulation platform offers a viable and cost-effective alternative for assessing the efficacy of AAM research outcomes and challenges in future shared airspace usage. The simulation platform allows plug-n-play connectivity with AI and non-AI compute modules representing individual UAS’s flight control. Each module can interact with the simulation platform independently to communicate current and desired future states, situational awareness, and conflict resolution utilization costs for inter-agent negotiation. The simulation environment orchestrates realistic operational scenarios with spatiotemporal details, dynamic events, tactical conflict-resolution methods, interfaces for customizing air traffic control parameters, and information exchange uncertainties. In the future, this can serve as a community focused cloud simulation platform, incorporating multi-stakeholder airspace constraints from regulatory, government, city, and local agencies.

Aditya Das↗

NASA's LCOT (Low-Cost Optical Terminal) FSOS (Free-Space Optical Subsystem): Concept, Design, Build, & Test

We present the status of ongoing work at NASA’s Goddard Space Flight Center (GSFC) to build a prototype, low-cost-of-production, flexibly-configured ground terminal for space optical communication. For laser telecommunication to be cost effective for future missions, a wide-spread global network of operationally responsive optical terminals should be established. There has been a decades-old need for a single modular open systems approach (MOSA) ground terminal architecture capable of supporting multiple space missions ranging from LEO to Lunar distances with 2-way laser communications. At the heart of LCOT’s design concept is the Free-Space Optical Subsytem (FSOS). The major subassemblies of LCOT/FSOS that address most optical comms configurations are : (1) Single 700mm F/12 Nasmyth folded Rx R-C Telescope, (2) Four independent 150mm diameter high-power all-reflective Tx beam directors (XOA), (3) Non-coherent direct detection Rx bench on starboard side of telescope (SOB), and (4) Coherent (possibly Quantum) optical communications bench on port side (POB). The Low-Cost Optical Terminal (LCOT) research and development (R&D) prototype is designed to be a generalized system that can be quickly field-reconfigured to support a wide variety of laser communications missions past, present, & future.

COTS↗

NASA's Low-Cost Optical Terminal (LCOT) Free-Space Optical Subsystem (FSOS): Concept, Design, Build, & Test

We present the status of ongoing work at NASA’s Goddard Space Flight Center (GSFC) to build a prototype, low-cost-of-production, flexibly-configured ground terminal for space optical communication. For laser telecommunication to be cost effective for future missions, a wide-spread global network of operationally responsive optical terminals should be established. There has been a decades-old need for a single modular open systems approach (MOSA) ground terminal architecture capable of supporting multiple space missions ranging from LEO to Lunar distances with 2-way laser communications. At the heart of LCOT’s design concept is the Free-Space Optical Subsystem (FSOS). The major subassemblies of LCOT/FSOS that address most optical common configurations are : (1) Single 700mm F/12 Nasmyth folded Rx R-C Telescope, (2) Four independent 150mm diameter high-power all-reflective Tx beam directors (XOA), (3) Non-coherent direct detection Rx bench on starboard side of telescope (SOB), and (4) Coherent (possibly Quantum) optical communications bench on port side (POB). The Low-Cost Optical Terminal (LCOT) research and development (R&D) prototype is designed to be a generalized system that can be quickly field-reconfigured to support a wide variety of laser communications missions past, present, & future.

COTS↗

Biodiversity loss reduces global terrestrial carbon storage

Natural ecosystems store large amounts of carbon globally, as organisms absorb carbon from the atmosphere to build large, long-lasting, or slow-decaying structures such as tree bark or root systems. An ecosystem’s carbon sequestration potential is tightly linked to its biological diversity. Yet when considering future projections, many carbon sequestration models fail to account for the role biodiversity plays in carbon storage. Here, we assess the consequences of plant biodiversity loss for carbon storage under multiple climate and land-use change scenarios. We link a macroecological model projecting changes in vascular plant richness under different scenarios with empirical data on relationships between biodiversity and biomass. We find that biodiversity declines from climate and land use change could lead to a global loss of between 7.44-103.14 PgC (global sustainability scenario) and 10.87-145.95 PgC (fossil-fueled development scenario). This indicates a self-reinforcing feedback loop, where higher levels of climate change lead to greater biodiversity loss, which in turn leads to greater carbon emissions and ultimately more climate change. Conversely, biodiversity conservation and restoration can help achieve climate change mitigation goals.

Biodiversity↗

Miniature X-Ray Bone Densitometer

The purpose of the Dual Energy X-ray Absorptiometry (DEXA) project is to design, build, and test an advanced X-ray absorptiometry scanner capable of being used to monitor the deleterious effects of weightlessness on the human musculoskeletal system during prolonged spaceflight. The instrument is based on the principles of dual energy x-ray absorptiometry and is designed not only to measure bone, muscle, and fat masses but also to generate structural information about these tissues so that the effects on mechanical integrity may be assessed using biomechanical principles. A skeletal strength assessment could be particularly important for an astronaut embarking on a remote planet where the consequences of a fragility fracture may be catastrophic. The scanner will employ multiple projection images about the long axis of the scanned subject to provide geometric properties in three dimensions, suitable for a three-dimensional structural analysis of the scanned region. The instrument will employ advanced fabrication techniques to minimize volume and mass (100 kg current target with a long-term goal of 60 kg) of the scanner as appropriate for the space environment, while maintaining the required mechanical stability for high precision measurement. The unit will have the precision required to detect changes in bone mass and geometry as small as 1% and changes in muscle mass as small as 5%. As the system evolves, advanced electronic fabrication technologies such as chip-on-board and multichip modules will be combined with commercial (off-the-shelf) parts to produce a reliable, integrated system which not only minimizes size and weight, but, because of its simplicity, is also cost effective to build and maintain. Additionally, the system is being designed to minimize power consumption. Methods of heat dissipation and mechanical stowage (for the unit when not in use) are being optimized for the space environment.

Charles, Harry K., Jr.↗

Building collaboration to advance our understanding of regional climate impacts of dust in California's San Joaquin Valley

This project successfully achieved its central objective of building collaborative research capabilities at UC Merced, a Hispanic-Serving Institution, to advance understanding of the regional climate impacts of dust in California's San Joaquin Valley. Through strategic partnerships with three DOE national laboratories (PNNL, LLNL, and LBNL), we developed critical expertise in the Energy Exascale Earth System Model (E3SM) and Atmospheric Radiation Measurement (ARM) facilities. Among the project's scientific contributions, one key publication includes demonstrating that fallowed agricultural lands are the primary source of anthropogenic dust in California's Central Valley, with dust activities increasing substantially between 2008 and 2022, in correlation with drought severity and expanded fallowed land coverage. This finding suggests that current climate models, including E3SM, likely underestimate the dust burden due to inadequate representation of agricultural land-use changes. Beyond the scientific contributions, the project successfully trained a PhD student, established ongoing collaborations resulting in multiple manuscripts in preparation, and positioned UC Merced to participate in the DUSTIEAIM campaign for 2026-2027, thereby building sustainable research capacity while addressing climate science questions directly relevant to the California Central Valley.

54 ENVIRONMENTAL SCIENCES↗

Digitization modeling of a CGEM detector based on Garfield++ simulation

Abstract Background The Cylindrical Gas Electron Multiplier Inner Tracker (CGEM-IT) is one of the candidates for the replacement of the current BESIII inner drift chamber, which has developed serious aging effects due to beam-related backgrounds. Purpose To build a full digitization model, it is necessary to understand the electron drift behavior and signal induction. Methods A simulation study based on Garfield++ and ANSYS software has been performed. Results Parameters describing the Lorentz angle, diffusion effect, drift time, multiplication, and induction are obtained from the Garfield++ simulation. Based on these results, a preliminary digitization model is implemented in the BESIII offline software system.

Zhao, Jing-Yi (ORCID:0000000220287286)↗

ELECTRONIC STRUCTURE METHODS AND PROTOCOLS WITH APPLICATION TO DYNAMICS, KINETICS AND THERMOCHEMISTRY

Hydrocarbon combustion involves the reaction dynamics of a tremendous number of species beginning with many-component fuel mixtures and proceeding via a complex system of intermediates to form primary and secondary products. Combustion conditions corresponding to new advanced engines and/or alternative fuels rely increasingly on autoignition and low-temperature-combustion chemistry. In these regimes various transient radical species such as HO2, ROO·, ·QOOH, HCO, NO2, HOCO, and Criegee intermediates play important roles in determining the detailed as well as more general dynamics. A clear understanding and accurate representation of these processes is needed for effective modeling. Given the difficulties associated with making reliable experimental measurements of these systems, computation can play an important role in developing these energy technologies. Accurate calculations have their own challenges since even within the simplest dynamical approximations such as transition state theory, the rates depend exponentially on critical barrier heights and these may be sensitive to the level of quantum chemistry. Moreover, it is well-known that in many cases it is necessary to go beyond statistical theories and consider the dynamics. Quantum tunneling, resonances, radiative transitions, and non-adiabatic effects governed by spin-orbit or derivative coupling can be determining factors in those dynamics. Building upon progress made during a period of prior support through the DOE Early Career Program, this project combines developments in the areas of potential energy surface (PES) fitting and multistate multireference quantum chemistry to allow spectroscopically and dynamically/kinetically accurate investigations of key molecular systems (such as those mentioned above), many of which are radicals with strong multireference character and have the possibility of multiple electronic states contributing to the observed dynamics. An ongoing area of investigation is to develop general strategies for robustly convergent electronic structure theory for global multichannel reactive surfaces including diabatization of energy and other relevant surfaces such as dipole transition. Combining advances in ab initio methods with automated interpolative PES fitting allows the construction of high-quality PESs (incorporating thousands of high-level data) to be done rapidly through parallel processing on high-performance computing (HPC) clusters. In addition, new methods and approaches to electronic structure theory will be developed and tested through applications. This project will explore limitations in traditional multireference calculations (e.g., MRCI) such as those imposed by internal contraction, lack of high-order correlation treatment and poor scaling. Methods such as DMRG-based extended active-space CASSCF and various Quantum Monte Carlo (QMC) methods will be applied (including VMC/DMC and FCIQMC). Insight into the relative significance of different orbital spaces and the robustness of application of these approaches on leadership class computing architectures will be gained. Synergy with other components of this research program such as automated PES fitting and multireference quantum chemistry will be used to address challenges encountered by the standard approaches to computational thermochemistry (those being single-reference quantum chemistry and perturbative treatments of the anharmonic vibrational energy, which break down for some cases of electronic structure or floppy strongly coupled vibrational modes).

74 ATOMIC AND MOLECULAR PHYSICS↗

Developing and Managing Data Acquisition Software Using Spack

The Data Acquisition systems of particle physics experiments regularly push the boundaries of high-throughput computing, demanding low-latency collection of data from thousands of devices, collating data into time-sliced events, processing these events and making trigger decisions, and writing the selected data streams to disk. To accomplish these tasks, the DAQ Engineering and Operations department at Fermilab leverages multiple software libraries and builds reusable DAQ frameworks on top. These libraries must be delivered in well-defined bundles and are thoroughly tested for compatibility and functionality before being deployed to live detectors. We have several techniques used to ensure that a consistent set of dependencies can be delivered and re-created at need. We must also support active development of DAQ software components, ideally in an environment as close as possible to that of the detectors. This development often occurs across multiple packages which have to be built in concert and features tested in a consistent and reproducible manner. I will present our scheme for accomplishing these goals using Spack environments, bundle packages, and Github Actions-based CI.

Flumerfelt, Eric [Fermilab]↗