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At least 235 records · Page 13

All sources NASA NTRS DOE OSTI

DOE OSTI2020

Quantum channel capacities

A brief general review is presented of the theory of information transmission capacities of quantum communication channels, which is a development of the classical Shannon theory. Unlike a classical communication channel, a quantum channel is characterised by a whole set of different capacities, which depend on the type of transmitted information (classical or quantum) and on additional resources used during transmission. The main characteristics of a quantum channel are considered: classical capacity, capacity assisted by entanglement between the channel input and output, quantum capacity and secret classical capacity. The unique role of the quantum entanglement property, which manifests itself, in particular, in a nonclassical phenomenon of capacity superadditivity, is emphasised. (paper)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

Communication-Avoiding and Memory-Constrained Sparse Matrix-Matrix Multiplication at Extreme Scale

Sparse matrix-matrix multiplication (SpGEMM) is a widely used kernel in various graph, scientific computing and machine learning algorithms. In this paper, we consider SpGEMMs performed on hundreds of thousands of processors generating trillions of nonzeros in the output matrix. Distributed SpGEMM at this extreme scale faces two key challenges: (1) high communication cost and (2) inadequate memory to generate the output. Furthermore, we address these challenges with an integrated communication-avoiding and memory-constrained SpGEMM algorithm that scales to 262,144 cores (more than 1 million hardware threads) and can multiply sparse matrices of any size as long as inputs and a fraction of output fit in the aggregated memory. As we go from 16,384 cores to 262,144 cores on a Cray XC40 supercomputer, the new SpGEMM algorithm runs 10x faster when multiplying large-scale protein-similarity matrices.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Machine learning and TDDFT software for stopping power computation

(SF-24-012) Stopping power describes the rate that a material slows radiation particles passing through it and is useful in designing many technologies. Few organizations can perform new measurements, which require significant resources and rare equipment, and all others rely on coarse approximations rendered from pre-existing data. Methods for computing stopping power in new materials, such as time-dependent density functional theory (TD-DFT), have only recently (circa-2015) become available but are too computationally costly to use frequently enough to have a pronounced impact. We have created a method that opens a pathway to computing stopping power without any need for experimental data by combining electronic structure computations and machine learning.

Ward, Logan↗

NASA NTRS1979

Space optics; Proceedings of the Seminar, Huntsville, Ala., May 22-24, 1979

The seminar focused on infrared systems, the space telescope, new design for space astronomy, future earth resources systems, and planetary systems. Papers were presented on infrared astronomy satellite, infrared telescope on Spacelab 2, design alternatives for the Shuttle Infrared Telescope Facility, Spacelab 2 infrared telescope cryogenic system, geometrical theory of diffraction and telescope stray-light analysis, Space Telescope scientific instruments, faint-object spectrograph for the Space Telescope, light scattering from multilayer optics, bidirectional reflectance distribution function measurements of stray light suppression coatings for the Space Telescope, optical fabrication of a 60-in. mirror, interferogram analysis for space optics, nuclear-pumped lasers for space application, geophysical fluid flow experiment, coherent rays for optical astronomy in space, optical system with fiber-optical elements, and Pioneer-Venus solar flux radiometer.

Wyman, C. L.↗

DOE OSTI2025

Water Temperature, Prey Concentration and Salmonid Density Influence Daily Growth of Wild Juvenile Salmonids in Tributaries of the Upper Salmon River, Idaho ( USA )

ABSTRACT Theory, experiments and field studies indicate that the somatic growth rate of freshwater consumers is shaped by the individual, additive and multiplicative effects of multiple factors, including consumer size and condition, temperature, prey resources and biotic interactions. While our understanding of how these factors affect wild populations of freshwater consumers is improving, the topic remains poorly studied, especially with respect to mobile species. Here, we report on an 8‐year, seven‐stream ( n = 49 stream‐year combinations) observational study examining the individual and interactive effects of invertebrate prey concentration (F, mg/m 3 ), mean daily water temperature (T, °C) and juvenile Chinook salmon ( Oncorhynchus tshawytscha ) density (D, fish/100 m 2 ) on summer daily growth rates (%/d) of mobile, anadromous, juvenile Chinook salmon (age‐0+, n = 382) and sub‐yearling (age‐0+, n = 61) and yearling (age‐1+) steelhead trout ( O. mykiss , n = 70) rearing in cold (mean daily summer: 12.1°C, range: 4.2°C–16.7°C) mountain tributaries of the Salmon River basin in central Idaho (USA). AIC c model selection indicated that daily juvenile salmonid growth positively correlated with water temperature, prey biomass concentration, local juvenile Chinook density and the interaction between water temperature and food but with species and age‐specific differences. Water temperature was a covariate in all top‐ranked models, with daily growth (%/day) rate increasing (0.05%–0.23%/d) linearly with mean daily summer water temperature. In addition to a direct positive relationship with daily growth rate, there was evidence that prey concentration positively interacted with water temperature to accelerate daily growth (F × T). The positive relationship between juvenile salmonid daily growth rate and juvenile Chinook density is difficult to explain and could result from confounding factors. The individual success observed in these streams may contribute to population‐level benefits for the focal consumers, as prey‐rich, warm summers may result in larger individuals with higher energy reserves at the end of the summer/autumn growing season, contributing to improved overwinter survival. Our results, taken in combination with evidence from models, experiments and observational studies, have climate change implications. Current and predicted increases in water temperature will necessitate higher rates of prey consumption by aquatic ectothermic consumers to offset accelerated metabolic demands. Thus, to improve the resilience of mobile freshwater consumers in a warming climate, we suggest that natural resource managers not only consider physical and chemical habitat conditions but also biotic conditions, including the spatiotemporal quantity and quality of prey resources.

Kiffney, Peter. M. [Fish Ecology, Northwest Fisher↗

DOE OSTI2026

Commuting embeddings for parallel strategies in non-local games

Non-local games provide a versatile framework for probing quantum correlations and for benchmarking the power of entanglement. In finite dimensions, the standard method for playing several games in parallel requires a tensor product of the local Hilbert spaces, which scales additively in the number of qubits. In this work, we show that this additive cost can be reduced by exploiting algebraic embeddings. We introduce two forms of compressions. First, when a referee selects one game from a finite collection of games at random, the game quantum strategy can be implemented using a maximally entangled state of dimension equal to the largest individual game, thereby eliminating the need for repeated state preparations. Second, we establish conditions under which several games can be played simultaneously in parallel on fewer qubits than the tensor product baseline. These conditions are expressed in terms of commuting embeddings of the game algebras. Moreover, we provide a constructive framework for building such embeddings. Using tools from Lie theory, we show that aligning the various game algebras into a common Cartan decomposition enables such a qubit reduction. Beyond the theoretical contribution, our framework casts NLGs as algebraic primitives for distributed and resource-constrained quantum computations and suggested NLGs as a comparable device-independent dimension witness.

Commuting embeddings↗

DOE OSTI2022

Hierarchical Model-Free Transactive Control of Building Loads to Support Grid Services

Residential buildings consume 4.4 quads of electricity annually, approximately 37% of the total electricity consumption in the United States. This represents a vast resource that can be used for demand management and other ancillary services. This project aims to develop a robust, scalable hierarchical transactional control mechanism incorporating elements of model-free control (MFC) and game theory to harness buildings to provide ancillary services to the grid. This approach is being taken to address the challenges of incorporating traditional transactional control schemes into existing buildings. The challenges include small individual building sizes requiring aggregation of many buildings, unpredictable energy usage that makes model identification difficult, and satisfying the sensitive occupant comfort constraints. In the proposed approach, by separating the control mechanism into two layers above and below the load aggregator, MFC can be used below the aggregator to modulate flexible building loads in response to pricing signals with guaranteed performance. This allows the burden of identifying an accurate model of the system to be shifted to the above-aggregator layer, where fluctuations in individual building usage have less impact on predicted building system behavior. Game theory concepts can then be used to determine pricing curves and control signals among regional aggregators. Managing this control in a game-theoretic approach will allow us to build in financial incentives that increase customer engagement. Additionally, the usage of MFC necessitates less burdensome computational and communication requirements, thus, it is easily deployable on small, embedded devices. In a broader sense, developing a strategy capable of effectively incorporating residential and small commercial buildings will allow greater throughput of existing and emerging grid services in addition to future transactive energy grid management methods. Using MFC within a hierarchical control architecture will allow the shifting of existing forecasting challenges to an aggregate level, where dynamics are slower and more predictable. This will enable a smooth interface between the grid services requests of utilities and the reliable control required by participating buildings. MFC, which supports distributed control architecture, permits a scalable solution that can be deployed to neighborhood-size systems as well as individual buildings. This project focuses on three objectives: (1) developing the mathematical framework, algorithm toolkit, and software toolset of the two-layer transactive control testbed; (2) developing a scalable solution for application over many residential and small-size commercial buildings with sparse distributed communication; and (3) field testing and implementation on hardware of the control strategies developed in the previous two objectives. The research and development activities are focused and designed to be impactful within the relevant 2025 targets timeframe. An open-source control framework for exploiting variability and dispatchability of building loads will be delivered as the outcome of the project. This capability enables greater participation of loads in electricity markets and ancillary services that are both useful for the utility and financially beneficial for building owners.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

NASA NTRS1974

A Markovian model for assessment of personnel hiring plans

As a result of the current economic environment, many organizations are having to operate with fewer resources. In the manpower area, these constraints have forced organizations to operate within well-defined hiring plans. Exceeding personnel ceilings is in most cases an intolerable situation. A mathematical model, based on the theory of Markov processes, is presented which can be used to assess the chances of success of personnel hiring plans. The model considers a plan to be successful if the final population size, at the end of the planning period, lies within a range specified by management. Although this model was developed to assess personnel hiring plans at the Goddard Space Flight Center, it is directly applicable wherever personnel hiring plans are used.

Katz, L. G.↗

DOE OSTI2023

GPU acceleration of local and semilocal density functional calculations in the SPARC electronic structure code

We present a Graphics Processing Unit (GPU)-accelerated version of the real-space SPARC electronic structure code for performing Kohn–Sham density functional theory calculations within the local density and generalized gradient approximations. In particular, we develop a modular math-kernel based implementation for NVIDIA architectures wherein the computationally expensive operations are carried out on the GPUs, with the remainder of the workload retained on the central processing units (CPUs). Here, using representative bulk and slab examples, we show that relative to CPU-only execution, GPUs enable speedups of up to 6× and 60× in node and core hours, respectively, bringing time to solution down to less than 30 s for a metallic system with over 14 000 electrons and enabling significant reductions in computational resources required for a given wall time.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

A new “gold standard”: Perturbative triples corrections in unitary coupled cluster theory and prospects for quantum computing

A major difficulty in quantum simulation is the adequate treatment of a large collection of entangled particles, synonymous with electron correlation in electronic structure theory, with coupled cluster (CC) theory being the leading framework for dealing with this problem. Augmenting computationally affordable low-rank approximations in CC theory with a perturbative account of higher-rank excitations is a tractable and effective way of accounting for the missing electron correlation in those approximations. This is perhaps best exemplified by the “gold standard” CCSD(T) method, which bolsters the baseline CCSD with the effects of triple excitations using considerations from many-body perturbation theory (MBPT). Despite this established success, such a synergy between MBPT and the unitary analog of CC theory (UCC) has not been explored. In this work, we propose a similar approach wherein converged UCCSD amplitudes are leveraged to evaluate energy corrections associated with triple excitations, leading to the UCCSD[T] method. In terms of quantum computing, this correction represents an entirely classical post-processing step that improves the energy estimate by accounting for triple excitation effects without necessitating new quantum algorithm developments or increasing demand for quantum resources. The rationale behind this choice is shown to be rigorous by studying the properties of finite-order UCC energy functionals, and our efforts do not support the addition of the fifth-order contributions as in the (T) correction. We assess the performance of these approaches on a collection of small molecules and demonstrate the benefits of harnessing the inherent synergy between MBPT and UCC theories.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

A Perspective on Sustainable Computational Chemistry Software Development and Integration

The power of quantum chemistry to predict the ground and excited state properties of complex chemical systems has driven the development of computational quantum chemistry software, integrating advances in theory, applied mathematics, and computer science. The emergence of new computational paradigms associated with exascale technologies also poses significant challenges that require a flexible forward strategy to take full advantage of existing and forthcoming computational resources. In this context, the sustainability and interoperability of computational chemistry software development are among the most pressing issues. In this perspective, we discuss software infrastructure needs and investments with an eye to fully utilize exascale resources and provide unique computational tools for next-generation science problems and scientific discoveries.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Control and Real-Time Simulation of Microgrids with EV Fast-Charging and Grid-Forming Resources

Fast charging stations (FCSs) for electric vehicles (EVs) can behave as constant power loads, which is problematic for the operation of grid-forming (GFM) inverter-based resources (IBRs). To tackle this problem, this paper proposes a control suite that makes FCSs responsive to ac voltage and frequency disturbances. To test the performance of the FCS controls, the paper also sets forth theory to compensate for time-delays appearing in the real-time simulation of microgrid models divided into several central processing units (CPUs). Furthermore, these contributions are showcased via multi-CPU real-time simulations of a faulted microgrid having EV FCSs and GFM IBRs powered by photovoltaic solar arrays as well as power hardware-in-the-loop experiments. These contributions are significant to address NERC recommendations and IEEE standards.

14 SOLAR ENERGY↗

NASA NTRS2004

Dissemination of information about the technologies of the Vision Research Lab through the World Wide Web

The Vision Research Lab at NASA John Glenn Research Center is headed by Dr. Rafat Ansari. Dr. Ansari and other researchers have developed technologies that primarily use laser and fiber optics to non-invasively detect different ailments and diseases of the eye. One of my goals as a LERCIP intern and ACCESS scholar for the 2004 summer is to inform other NASA employees, researchers and the general public about these technologies through the development of a website. The website incorporates the theme that the eye is a window to the body. Thus by investigating the processes of the eye, we can better understand and diagnosis different ailments and diseases. These ailments occur in not only earth bound humans, but astronauts as well as a result of exposure to elevated levels of radiation and microgravity conditions. Thus the technologies being developed at the Vision Research Lab are invaluable to humans on Earth in addition to those astronauts in space. One of my first goals was to research the technologies being developed at the lab. The first several days were spent immersing myself in the various articles, journals and reports about the theories behind Dynamic Light Scattering, Laser Doppler Flowmetry, Autofluoresence, Raman Spectroscopy, Polarimetry and Oximetry. Interviews with the other researchers proved invaluable to help understand these theories as well gain hands on experience with the devices being developed using these technologies. The rest of the Vision Research Team and I sat down and discussed how the overall website should be presented. Combining this information with the knowledge of the theories and applications of the hardware being developed, I worked out different ideas to present this information. I quickly learned Paint Shop Pro 8 and FrontPage 2002, as well as using online tutorials and other resources to help design an effective website. The Vision Research Lab website incorporates the anatomy and physiology of the eye, different diseases that affect the eye and the technologies being develop at the lab to help diagnosis these diseases. It also includes background information on Dr. Ansari as well as other researchers involved in the lab and it includes segments on patents, awards and achievements. There are links to help viewers navigate to internal and external websites to further investigate different ideas and hrther understand the implications of these technologies at being developed.

Dorais, Christopher M.↗

NASA NTRSDate not supplied

Improved Fermion Hamiltonians for Quantum Simulations

Constructing improved hamiltonians for gauge theories coupled to fermonic matter will be important for improving continuum limit extrapolations of quantum computations. In this talk we will present a formulation for simulating ASQTAD fermions for lattice computation and provide fault tolerant resource costs in terms of primitive group operations. We additionally show that the scaling of energies with respect to the lattice spacing are better than for the unimproved Hamiltonian for toy models.

Erik Joseph Gustafson↗

NASA NTRSDate not supplied

Improved Fermion Hamiltonians for Quantum Simulations

Erik Gustafson↗

DOE OSTI2020

Effect of Fluorination on Lithium Transport and Short-Range Order in Disordered-Rocksalt-Type Lithium-Ion Battery Cathodes

Fluorine substitution is a critical enabler for improving the cycle life and energy density of disordered rocksalt (DRX) Li-ion battery cathode materials which offer prospects for high energy density cathodes, without the reliance on limited mineral resources. Due to the strong Li–F interaction, fluorine also is expected to modify the short-range cation order in these materials which is critical for Li-ion transport. In this work, density functional theory and Monte Carlo simulations are combined to investigate the impact of Li–F short-range ordering on the formation of Li percolation and diffusion in DRX materials. Additionally, the modeling reveals that F substitution is always beneficial at sufficiently high concentrations and can, surprisingly, even facilitate percolation in compounds without Li excess, giving them the ability to incorporate more transition metal redox capacity and thereby higher energy density. It is found that for F levels below 15%, its effect can be beneficial or disadvantageous depending on the intrinsic short-range order in the unfluorinated oxide, while for high fluorination levels the effects are always beneficial. Using extensive simulations, a map is also presented showing the trade-off between transition-metal capacity, Li-transport, and synthetic accessibility, and two of the more extreme predictions are experimentally confirmed.

25 ENERGY STORAGE↗

DOE OSTI2025

Microbiome Adaptation Could Amplify Modeled Projections of Global Soil Carbon Loss With Climate Warming

Warming alters soil microbial traits through ecological and evolutionary processes, directly influencing the decomposition of organic matter, which significantly affects global soil carbon emissions. Yet, soil carbon models largely ignore these processes and their implications for global responses to warming. Here, we incorporate eco-evolutionary theory into a mechanistic model describing microbial soil carbon decomposition to address the question of whether such processes could have consequential effects on climate carbon feedbacks globally. We assume that a key trait of microbes, their resource allocation to production of exoenzymes (which facilitate decomposition of organic matter)—is optimized to environmental temperatures by natural selection. We find that eco-evolutionary optimization results in microbes allocating more resources to enzyme production under warming. When applied at the global scale, eco-evolutionary optimization enhances the biological realism of soil carbon models and significantly amplifies global soil carbon loss by 2100. Our results highlight the significant potential of microbial eco-evolutionary responses to influence carbon cycle feedbacks to climate change, and motivate an urgent need for more comprehensive data to accurately quantify the adaptive potential of microbiomes in response to climate change.

Biodiversity & Conservation↗

NASA NTRS1993

Impact of space on science

The advent of the capability to conduct space-based measurements has revolutionized the study of the Earth, the planetary system and the astrophysical universe. The resultant knowledge has yielded insights into the management of our planet's resources and provides intellectual enrichment for our civilization. New investigation techniques hold promise for extending the scope of space science to address topics in fundamental physics such as gravitational waves and certain aspects of Einstein's Theory of General Relativity.

Elachi, Charles↗