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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 937 records · Page 52
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

First-principles wave-vector- and frequency-dependent exchange-correlation kernel for jellium at all densities

Here we propose a spatially and temporally nonlocal exchange correlation (XC) kernel for the spin-unpolarized fluid phase of ground-state jellium for use in time-dependent density functional and linear response calculations. The kernel is constructed to satisfy known properties of the exact XC kernel to accurately describe the correlation energies of bulk jellium and to satisfy frequency-moment sum rules at a wide range of bulk jellium densities, including those low densities that display strong correlation and symmetry breaking. These effects are easier to understand in the simple jellium model than in real systems. All exact constraints satisfied by the recent MCP07 kernel are maintained in the revised MCP07 (rMCP07) kernel, while others are added. The revision $f^{rMCP07}_{XC}$ (q, ω) differs from MCP07 only for nonzero frequencies ω. Only at densities much lower than those of real bulk metals is the frequency dependence of the kernel important for the correlation energy of jellium. As the wave vector q tends to zero, the kernel has a -4$πα(ω)/q^2$ divergence whose frequency-dependent ultranonlocality coefficient $α(ω)$ vanishes in jellium, and is predicted by rMCP07 to be extremely small for the real metals Al and Na.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Polynomial Scaling Localized Active Space Unitary Selective Coupled Cluster Singles and Doubles

We present a polynomial-scaling algorithm for the localized active space unitary selective coupled cluster singles and doubles (LAS-USCCSD) method. In this approach, cluster excitations are selected based on a threshold ϵ determined by the absolute gradients of the LAS-UCCSD energy with respect to cluster amplitudes. Using the generalized Wick’s theorem for multireference wave functions, we derive the gradient expression as a polynomial function of one-, two-, and three-body reduced density matrices and 1- and 2-electron integrals, valid for any multireference wave function. The resulting gradient implementation exhibits a memory scaling of 𝒪(N 6 ), with N spin orbitals in the combined active space of all fragments. The variational quantum eigensolver is used to optimize the selected cluster excitations on a quantum simulator. Furthermore, by plotting the energy error, defined as the difference between the LAS-USCCSD and corresponding CASCI energies, against the inverse cluster amplitude selection threshold (ϵ –1 ) for polyene chains containing 2 to 5 π-bond units, we establish a relationship between the energy error and the threshold. To further validate the accuracy of LAS-USCCSD, we computed the cis–trans isomerization energy of stilbene (a 20-qubit system) and the magnetic coupling constant of the tris-hydroxo-bridged chromium dimer [Cr 2 (OH) 3 (NH 3 ) 6 ] 3+ (evaluated as both 12- and 20-qubit systems) using the Qiskit-Qulacs simulator. Assessing such examples is important to determine the practical feasibility of quantum simulations for chemically realistic systems. Toward this goal, with the LAS-USCCSD algorithm we estimated the quantum resources required for simulating an active space of (30e,22o) in [Cr 2 (OH) 3 (NH 3 ) 6 ] 3+ , a size that remains beyond the reach of current quantum simulators for accurate treatment.

Algorithms↗
DOE OSTI2025

Perturbative model for the saturation of energetic-particle-driven modes limited by self-generated zonal modes

We present a simplified energy-conserving approach to incorporate wave–wave nonlinear effects within the framework commonly used to describe wave–particle nonlinearities. In particular, the effects of zonal mode (ZM) generation on the determination of the saturation amplitude of energetic particle (EP)-driven Alfvénic instabilities is studied. The model assumes that the zonal perturbations grow at a rate twice that of the original (pump) wave, consistent with a beat-driven (or force-driven) generation mechanism. The evolution and saturation of the mode amplitude are investigated both analytically and numerically within our reduced model assumptions, in both the collisionless and scattering-dominated regimes. These studies underscore the crucial role of sources and sinks in capturing the impact and the role of beat-driven zonal perturbations on mode evolution. In the realistic case of saturation set by sources and sinks, we discuss the role of a finite amplitude ZM in reducing microturbulent particle scattering, thus limiting the energy source for the resonant mode. We then discuss comparisons between the model’s predictions and simulation results. The model reproduces key features observed in gyrokinetic simulations as the reduction in saturated mode amplitude and the onset of wave–wave nonlinear effects as functions of mode growth rate and amplitude. Thanks to its simplicity, it can be readily implemented into codes based on reduced models, thereby improving their predictive capability for strongly driven instabilities.

Alfvén eigenmodes↗
DOE OSTI2022

Hybrid Kohn-Sham+Thomas-Fermi scheme for high-temperature density functional theory

We report density functional theory has revolutionised our understanding of dense, strongly coupled systems in the condensed-matter limit. At elevated temperatures, such as those found in warm dense matter and dense plasma, the computational cost of calculating enough states to accurately describe a thermal ensemble of electrons is a major obstacle to practical Kohn-Sham calculations. This problem has recently been tackled from a number of approaches, including a plane-wave approximation for electrons at high energy. In this work, we demonstrate how the Thomas-Fermi density of states, equivalent to a local plane-wave approximation, can yield improved results for thermodynamic quantities, electron density profiles, and interatomic forces while requiring fewer states than existing methods.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Electron acceleration at oblique angles via stimulated Raman scattering at laser irradiance >10 16 W cm –2 μm 2

The generation of hot, directional electrons via laser-driven stimulated Raman scattering (SRS) is a topic of great importance in inertial confinement fusion (ICF) schemes. Little recent research has been dedicated to this process at high laser intensity, in which back, side, and forward scatter simultaneously occur in high energy density plasmas, of relevance to, for example, shock ignition ICF. In this paper, we present an experimental and particle-in-cell (PIC) investigation of hot electron production from SRS in the forward and near-forward directions from a single speckle laser of wavelength λ 0 = 1.053μm, peak laser intensities in the range I 0 = 0.2–1.0×10 17 Wcm –2 and target electron densities between ne = 0.3–1.6% n c , where n c is the plasma critical density. As the intensity and density are increased, the hot electron spectrum changes from a sharp cutoff to an extended spectrum with a slope temperature T = 34 ± 1 keV and maximum measured energy of 350 keV experimentally. Multidimensional PIC simulations indicate that the high energy electrons are primarily generated from SRS-driven electron plasma wave phase fronts with k vectors angled ~50° with respect to the laser axis. These results are consistent with analytical arguments that the spatial gain is maximized at an angle which balances the tendency for the growth rate to be larger for larger scattered light wave angles until the kinetic damping of the plasma wave becomes important. The efficiency of generated high energy electrons drops significantly with a reduction in either laser intensity or target electron density, which is a result of the rapid drop in growth rate of Raman scattering at angles in the forward direction.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Washington Air-Sea Interaction Research Facility Waves and Currents Test Data

This archive includes data from the University of Washington WASIRF (Washington Air-Sea Interaction Research Facility) flume. WASIRF is a laboratory testing tank at the Northwest National Marine Renewable Energy Center designed to investigate wind-wave-current interactions. It includes test data for simultaneous waves and current generation done at the WASIRF lab. A report included in the archive further details testing methodology. Wave and current data is provided in .dat files.

16 TIDAL AND WAVE POWER↗
DOE OSTI2021

Evidence of Sub-MeV EMIC-Driven Trapped Electron Flux Dropouts From GPS Observations

We report that for many years, it was believed that resonant interactions between electromagnetic ion cyclotron (EMIC) waves and radiation belt electrons were restricted to electron energies >1–2 MeV. In recent years, however, a growing body of experimental evidence has shown that EMIC waves can cause the scattering loss of electrons down to sub-MeV energies. Using measurements of trapped electron flux from the Global Positioning System satellite constellation, we investigate the ability of EMIC waves to cause significant depletions of radiation belt electron populations between 4 ≤ L* ≤ 5. For the first time, we present statistical evidence demonstrating global decreases in sub-MeV trapped electron flux in response to EMIC wave activity. Although we find that electron losses extend down to sub-MeV energies, we also show strong statistical support for the ability of EMIC waves to preferentially cause substantial depletions of ultra-relativistic electrons in the radiation belts.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Origin of medium-range atomic correlation in simple liquids: Density wave theory

The atomic pair-distribution function of simple liquid and glass shows exponentially decaying oscillations beyond the first peak, representing the medium-range order (MRO). The structural coherence length that characterizes the exponential decay increases with decreasing temperature and freezes at the glass transition. Conventionally, the structure of liquid and glass is elucidated by focusing on a center atom and its neighboring atom shell characterized by the short-range order (SRO) and describing the global structure in terms of overlapping local clusters of atoms as building units. However, this local bottom-up approach fails to explain the strong drive to form the MRO, which is different in nature from the SRO. We propose to add an alternative top-down approach based upon the density wave theory. In this approach, one starts with a high-density gas state and seeks to minimize the global potential energy in reciprocal space through density waves using the pseudopotential. The local bottom-up and global top-down driving forces are not mutually compatible, and the competition and compromise between them result in a final structure with the MRO. This even-handed approach provides a more intuitive explanation of the structure of simple liquid and glass.

42 ENGINEERING↗
DOE OSTI2022

Applications of reduced-basis methods to the nuclear single-particle spectrum

Reduced-basis methods provide a powerful framework for building efficient and accurate emulators. Although widely applied in many fields to simplify complex models, reduced-basis methods have only been recently introduced into nuclear physics. In this Letter we build an emulator to study the single-particle structure of atomic nuclei. By scaling a suitable mean-field Hamiltonian, a “universal” reduced basis is constructed capable of accurately and efficiently reproduce the entire single-particle spectrum of a variety of nuclei. Indeed, the reduced-basis model reproduces both ground- and excited-state energies as well as the associated wave functions with remarkable accuracy. Here our results bode well for more demanding applications that use Bayesian optimization to calibrate nuclear energy density functionals.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Quantum simulation of molecules without fermionic encoding of the wave function

Abstract Molecular simulations generally require fermionic encoding in which fermion statistics are encoded into the qubit representation of the wave function. Recent calculations suggest that fermionic encoding of the wave function can be bypassed, leading to more efficient quantum computations. Here we show that the two-electron reduced density matrix (2-RDM) can be expressed as a unique functional of the unencoded N -qubit-particle wave function without approximation, and hence, the energy can be expressed as a functional of the 2-RDM without fermionic encoding of the wave function. In contrast to current hardware-efficient methods, the derived functional has a unique, one-to-one (and onto) mapping between the qubit-particle wave functions and 2-RDMs, which avoids the over-parametrization that can lead to optimization difficulties such as barren plateaus. An application to computing the ground-state energy and 2-RDM of H 4 is presented.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Block orbital-selective Mott insulators: A spin excitation analysis

We present a comprehensive study of the spin excitations—as measured by the dynamical spin structure factor S(q,ω)—of the so-called block-magnetic state of low-dimensional orbital-selective Mott insulators. We realize this state via both a multi-orbital Hubbard model and a generalized Kondo-Heisenberg Hamiltonian. Due to various competing energy scales present in the models, the system develops periodic ferromagnetic islands of various shapes and sizes, which are antiferromagnetically coupled. The 2×2 particular case was already found experimentally in the ladder material BaFe2Se3 that becomes superconducting under pressure. Here we discuss the electronic density as well as Hubbard and Hund coupling dependence of S(q,ω) using density matrix renormalization group method. Several interesting features were identified: (1) An acoustic (dispersive spin-wave) mode develops. (2) The spin-wave bandwidth establishes a new energy scale that is strongly dependent on the size of the magnetic island and becomes abnormally small for large clusters. (3) Optical (dispersionless spin excitation) modes are present for all block states studied here. In addition, a variety of phenomenological spin Hamiltonians have been investigated but none matches entirely our results that were obtained primarily at intermediate Hubbard U strengths. Our comprehensive analysis provides theoretical guidance and motivation to crystal growers to search for appropriate candidate materials to realize the block states, and to neutron scattering experimentalists to confirm the exotic dynamical magnetic properties unveiled here, with a rich mixture of acoustic and optical features.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Narrowing down sources of high-frequency gravitational waves

Detecting gravitational waves above 100 kHz would constitute a major discovery, as any observable signal would have to arise from new physics within the late universe. Although many technologies have been identified to explore this high-frequency regime, the known landscape of promising sources remains extremely sparse. In this work, we aim to rectify this issue by providing model-independent arguments that highlight the most interesting parts of theory space, while remaining agnostic of the specific signal mechanism. For example, energy-conservation implies that gravitational waves detectable by future experiments well above a MHz would most likely have to originate from within the Solar System. Based on these arguments, we also constrain the physical properties of such sources.

Berlin, Asher [Fermilab] (ORCID:0000000211561482)↗
DOE OSTI2022

Marine Energy Environmental Toolkit for Permitting and Licensing

The permitting and licensing process for marine energy in the U.S. could take up to 7 years for even small demonstrations or pilot studies despite existing resources like Tethys, MarineCadstre, and the FERC E-Library. The goal of the Marine Energy Environmental Toolkit Project was to increase regulators, developers, and marine energy innovators’ understanding of potential environmental effects of marine energy conversion devices deployments and provide information to make efficient and effective determinations during permitting and licensing; develop a one-stop shop for existing environmental, spatial, regulatory, and scientific data that allows users to access disparate sources of data through a series of tags and spatial queries. The Toolkit (marineenergy.app) builds upon prior U.S. Department of Energy (DOE) Water Power Technologies Office (WPTO) investments by pulling from WPTO-funded and outside resources to facilitate the permitting and licensing process, inform technology developers of required permits, and disseminate the latest knowledge of the environmental effects of these devices to regulators, developers, and marine energy innovators and stakeholders.

16 TIDAL AND WAVE POWER↗
DOE OSTI2023

A comparison of explosively driven shock wave radius versus time scaling approaches

Abstract Explosively driven shock wave radius versus time profiles are frequently used to document energy release and relative explosive performance. Recently, two universal shock wave radius versus time profiles have been presented in the literature, which demonstrate the ability to represent explosively driven shock wave profiles for all explosive sources in any fluid environment. These two universal shock wave profiles are examined here relative to each other and relative to a commonly used nonlinear shock wave profile, which is fit to experimental data for individual explosive materials. The nonlinear profile, originally developed by Dewey, is examined here, and a universal non-dimensional form of the equation is proposed. The universal shock wave profiles are all found to be relatively similar, but with slight variations in a transition region of non-dimensional radii $$0.15\lesssim R^*\lesssim 2$$ 0.15 ≲ R ∗ ≲ 2 . The variations in this region result in different estimations of energy release or blast strength between the curve fits.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Simultaneous Observations of Localized and Global Drift Resonance

In this study, we present Van Allen Probe observations showing that seed (hundreds of keV) and core ( ≳ 1 MeV) electrons can resonate with ultra-low-frequency (ULF) wave modes with distinctive m values simultaneously. An unusual electron energy spectrogram with double-banded resonant structure was recorded by energetic particle, composition, and thermal plasma (ECT)-magnetic electron ion spectrometer (MagEIS) and, meanwhile, boomerang stripes in pitch angle spectrogram appeared at the lower energy band. A localized drift resonance with m = 10 wave component was responsible for the resonant band peaked at ~200 keV while a global drift resonance with m = 3 component gave rise to the upper band resonance peaked at ~1 MeV. Time-Of-Flight on boomerang stripes suggested that the localized drift resonance with ~200 keV electrons was confined within the plasmaspheric plume. Electron flux modulations were reproduced by numerical simulations in good consistency with the observations, supporting the scenario that localized and global drift resonance could coexist in the outer belt electron dynamics simultaneously.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Correlated spin-wave generation and domain-wall oscillation in a topologically textured magnetic film

Spin waves, or magnons, are essential for next-generation energy-efficient spintronics and magnonics. Yet, visualizing spin-wave dynamics at nanoscale and microwave frequencies remains a formidable challenge due to the lack of spin-sensitive, time-resolved microscopy. Here, in this study, we report a breakthrough in imaging dipole-exchange spin waves in a ferromagnetic film owing to the development of laser-free ultrafast Lorentz electron microscopy, which is equipped with a microwave-mediated electron pulser for high spatiotemporal resolution. Using topological spin textures, we captured the emission, propagation, reflection and interference of spin waves from spin anti-vortices under radio-frequency excitations. Remarkably, we show that spin-wave generation is closely tied to the oscillatory motion of specific magnetic domain walls, providing the missing link between wave emission and wall dynamics near magnetic singularities. This work opens new possibilities in magnonics, offering a nanoscopic view of spin dynamics via transmission electron microscopy and enabling controlled excitation via radio-frequency fields for exploring non-equilibrium states in magnetic and multiferroic systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Integrated Resource and System Plannning Based on Energy Costs and Emission Analysis for a Sustainable Future

Efficient integration of renewable energy sources (RES) - such as wind, solar, geothermal, tidal, and wave - into the electric power grids can help improve energy security and contribute toward a sustainable energy future. To date, however, electric power grids are critically dependent on conventional sources, such as fossil fuels. Given the increasing penetration of RES and dynamic loads, there is a need to thoroughly reanalyze the performance of power grids in terms of cost, efficiency, and energy security. This paper presents a comprehensive analysis in terms of energy costs and emissions estimates of dynamic power grids incorporating various power-generating sources.

distributed energy resources↗
DOE OSTI2023

Tidal Resource Gaps Analysis Technical Report

The tidal resource gaps project was created to address a growing body of evidence that models underpredict tidal current speeds compared to measurements at a number of the top-ranking tidal energy sites. In response, this project compared opportunistic tidal power density measurements from 16 tidal energy hot spot sites with estimates from resource assessment data to identify discrepancies. To improve the accuracy of resource estimates from model data, updated data from eight improved model simulations were obtained. Model improvements included grid refinement, domain coupling, and the use of unstructured or nested grids. New resource estimates were calculated from the updated models, and these data were used to update the tidal hot spots-a list of promising tidal energy sites around the United States.

16 TIDAL AND WAVE POWER↗