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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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306 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Quantum Quench Dynamics–Crossover Phenomena in Nonequilibrium Correlated Quantum Systems (Final Technical Report)

In this project we have developed analytical and numerical tools to study the interplay between interactions, dimensionality, fluctuations and disorder in quantum impurity systems. We have studied the transient dynamics following a quench, i.e. the sudden change in a control variable of the model Hamiltonian, which offers a unique way to examine the system’s spatial, temporal and energetic structure. Specifically, we have investigated how crossover scales, i.e. given by Kondo couplings, are affected by disorder. We have addressed a wide range of phenomena, such as the effects of static disorder on dynamical screening of magnetic impurities, and the influence of a fully time-fluctuating bath environment on the dephasing of system qubits. We have found that many of these systems exhibit fascinating counterintuitive behavior, such as e.g. the possibility of asymptotic unitary time evolution in specifically conditioned system-bath Hamiltonians. From a technical point of view, we have developed a supersymmetric formalism to analyze scaling functions of disordered quantum impurity spin chains, we generalized the strong-coupling real-space renormalization group method to probe the quench dynamics of higher-dimensional quantum impurity systems, and we devised a master equation approach that included the effects of a fully fluctuating environment. This way, we have addressed a very broad spectrum of transient phenomena in quantum impurity systems, with disorder ranging from the quenched to the annealed limit.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Quantum Non-Equilibrium Dynamics Prediction of Electronic Transport Coefficients in Non-Linear Regimes

The goal of this work was to develop unique LLNL capabilities for the computational prediction of electrical, optical and thermal transport properties from quantum simulations. Using a recently developed theory of microscopic quantum transport, we were able to model compressed metallic hydrogen and it’s non-linear and out-of-equilibrium contributions in electrical and thermal transport. This theory was implemented in the open-source, real-space time-dependent density functional theory code Octopus. This model is general and widely applicable to high energy density systems that are important to LLNL and NNSA mission areas.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Imaging Nanoscale Energy Transport and Conversion with Ultrafast Electron Microscopy (Final Technical Report)

Light-matter interactions are ubiquitous in nature and reside at the heart of innumerable technologies. The cascade of processes that occur when a material absorbs a photon of light are exceedingly complex and are interwoven in both space and time, rendering precise determination of the atomic-scale and ultrafast mechanisms immensely challenging. The advent of methods for generating short pulses of light several decades ago led to major advances in understanding the initial moments of light absorption and the resultant effects, though directly interrogating the response of the atoms within the material continued to prove challenging. More recently, methods for generating ultrashort pulses of X-rays and fast electrons have opened the way to probing photoinduced structural dynamics of a wide range of matter in multiple phases. An especially promising laboratory-scale method is ultrafast electron microscopy (UEM), wherein the modalities of conventional transmission electron microscopes (imaging, diffraction, spectroscopy) are extended into the femtosecond temporal regime. Here, the ultrafast imaging and diffraction modalities of UEM were used to study the transient structural aspects of photoexcitation of semiconducting materials (e.g., spatially-resolved electron-phonon coupling, excitation and emission of acoustic phonons, and discrete nanoscale scattering processes). The project had three main objectives: (1) determination of the excitation mechanisms of dense, hypersonic charge-carrier waves and the spatially mediated means by which they couple to the lattice via coherent phonon emission, especially with UEM imaging, wherein effects of nanoscale structural and morphological features on the coupling and relaxation dynamics are expected to dictate nucleation sites and preferred wave vectors, (2) elucidation of photoinduced acoustic-phonon seeding, emergence, propagation, and decay over nanoscale crystal regions and especially with respect to local strain fields and atomic-scale disruptions in lattice order, and (3) interwoven with the first two were efforts aimed at realizing combined angstrom-femtosecond spatiotemporal imaging with UEM. The outcomes and impacts of this project were the generation of new knowledge with respect to fundamental light-matter interactions and, especially, the spatially-mediated excitation and evolution of the structural response of materials following coherent photoexcitation. Importantly, the spatial and temporal resolutions of the UEM imaging modalities used are well-suited for such studies and enable spatially-resolved mechanisms to be determined as a function of atomic order, structural features, and morphology. In addition, ultrafast crystallographic measurements were used to correlate real- and reciprocal-space dynamics in order to determine atomic-scale preferential wave vectors and ultrafast scattering mechanisms, especially as dictated by specimen boundary conditions. The obtained results, as detailed in peer-reviewed publications and presentations, illustrate the importance of ultrafast, angstrom-scale real-space imaging for developing a comprehensive understanding of energy transport and conversion in materials.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

SPARC-X: Quantum simulations at extreme scale - reactive dynamics from first principles

We have developed the massively parallel electronic structure code SPARC-X: a computational framework for performing Kohn-Sham Density Functional Theory (DFT) calculations that can scale linearly with the number of atoms in the system, while being able to leverage petascale and emerging exascale parallel computers to study chemical phenomena at unprecedented length and time scales. SPARC-X exploits a recent breakthrough in electronic structure methodologies: systematically improvable, strictly local, orthonormal, discontinuous real-space bases that efficiently and systematically capture the local chemistry of the system. With further adaptation using new machine-learning techniques and the use of the massively parallel Spectral Quadrature (SQ) electronic structure method, the algorithmic complexity and prefactor associated with DFT calculations involving semilocal as well as hybrid functionals are dramatically reduced. Using petascale computational resources, SPARC-X enables quantum mechanical simulations at length and time scales previously accessible only by empirical approaches, e.g., 1,000,000 atoms for a few picoseconds using semilocal functionals or 1,000 atoms for a few picoseconds using hybrid functionals. Using exascale resources, the sizes and times targeted are two orders of magnitude larger. Such a capability has applications in a wide variety of chemical sciences, including reactive interfaces where large length- and/or long time-scales are needed and traditional force fields fail. This is particularly important in dynamic catalysis, where bond breaking and formation must be understood in detail. We developed, tested, and employed the SPARC-X framework to understand the photocatalytic properties of TiO 2 nanoparticles, revealing finite size effects that cannot be captured with standard model systems or functionals. This integrated development and application strategy ensures that SPARC-X remains a robust, efficient, and scalable software package for quantum simulations on current petascale and emerging exascale computing resources.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Enhancing photonic systems using topology and non-Hermiticity

The broad goal of this project was to develop new analytical and numerical insights for how important photonic processes can be improved using recently discovered principles in topological and non-Hermitian physics. In particular, there are two recent discoveries that we aimed to harness to achieve this goal. First, it was discovered in condensed matter physics that crystalline symmetries can protect low-dimensional topologically protected states in lattices without the need for breaking time-reversal symmetry. These so-called ‘higher-order’ topological systems represent an important development for photonic systems, where it is very difficult to break time-reversal symmetry, and which had been previously thought necessary to realize topological phenomena. Second, the last decade has seen a significant amount of interest in phenomena which are unique to non-Hermitian systems, i.e., systems which do not conserve energy. For example, spatially patterned gain and loss can be used to realize exceptional points, which are degeneracies in a system’s spectrum where the system becomes defective, while the existence of radiative losses also enables a new route to confinement through bound states in the continuum. For such non-Hermitian phenomena, photonics again represents a critical platform, as photonic systems naturally lose light to their radiative environments, making them generally non-Hermitian, and it is also possible to incorporate additional gain or loss. Based on these broad principles, we pursued a range of projects to harness bound states in the continuum in a variety of different systems and architectures, develop real-space methods for classifying topological systems to yield better photonic design principles, and a novel Brillouin-based fiber laser for sensing strain.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2025

Wave-Optics Simulation Framework of Fourier Transform Holography with XMCD

We present a wave-optics simulation framework, implemented within the SRW, for modeling FTH with XMCD contrast. The framework propagates coherent, circularly polarized X-ray wavefronts from an undulator source through the sample and optics to the detector, reconstructing real-space images from the resulting holograms. Three principal extensions are introduced: (i) incorporation of polarization-dependent refractive indices in the sample plane, enabling direct simulation of XMCD contrast, (ii) a memory-efficient wavefront-splitting propagation scheme that treats individual apertures independently and coherently combines their fields at detector, and (iii) an integrated reconstruction module that delivers holographic images within the same framework. Together, these advances establish a versatile tool for quantitative exploration of coherence, aperture geometry, and detector sampling, and for the design and interpretation of XMCD-FTH experiments at synchrotron beamlines.

43 PARTICLE ACCELERATORS↗
DOE OSTI2026

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

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

36 MATERIALS SCIENCE↗
DOE OSTI2026

Microscopic Scattering Approach to In-Gap States

We develop a microscopic scattering formalism to describe Yu-Shiba-Rusinov (YSR) states due to a single Cr adatom on the Bi-terminated surface of beta Bi2Pd, by combining ab initio Wannier functions with a real-space Green's function approach in the Bogoliubov-de Gennes formalism[1]. Our framework reproduces key scanning tunneling spectroscopy features, including a single particle-hole asymmetric YSR peak and isotropic dIdV maps around the impurity. Decomposing the YSR states reveals contributions from four nearly degenerate C4v representations, with energy broadening masking their individual signatures. Spin-orbit coupling induces partial spin polarization, while the spatial asymmetry between particle and hole components arises from Cr d-Bi p hybridization. These results highlight the importance of realistic band structures and microscopic modeling for interpreting STM data for magnetic in-gap states on superconductors. Further advances examining layered 2D material surfaces, such as NbSe2, will be described[2]. For this system the superconducting properties are obtained from a full anisotropic Eliashberg calculation of the superconducting order parameter along with the charge density wave gap. Additional features associated with proposals to measure the dynamics of these individual YSR states will be presented. [1] arXiv:2507.08740 [2] arXiv:2507.11856

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

A novel nonperturbative renormalization scheme for local operators

The gradient flow exponentially suppresses ultraviolet field fluctuations and removes ultraviolet divergences (up to a multiplicative fermionic wavefunction renormalization). It can be used to describe real-space Wilsonian renormalization group transformations and determine the corresponding beta function. We propose a new nonperturbative renormalization scheme for local composite fermionic operators that uses the gradient flow and is amenable to lattice QCD calculations. We present preliminary nonperturbative results for the running of quark bilinear operators in this scheme and outline the calculation of perturbative matching to the MS-bar scheme.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Characterization of the Polarization Beam Response of SPT-3G Using Point Sources

Precise measurements of cosmic microwave background (CMB) polarization require rigorous control of instrumental systematics. For the South Pole Telescope's third-generation camera (SPT-3G), which observes in three bands centered near 95, 150, and 220 GHz, accurate beam characterization is critical for interpreting the polarized mm-wave sky. We present direct measurements of SPT-3G's polarized beam response from observations of 100 bright extragalactic point sources. Previous SPT-3G power spectrum analyses introduced a phenomenological parameter, $β_{\rm pol}$, to describe the polarization preserved in beam sidelobes, and found evidence for significant depolarization from the requirement of inter-frequency polarization power spectrum consistency. Our direct measurements yield $β_{\rm pol}=0.89\pm0.10$ at 95 GHz, $1.08\pm0.10$ at 150 GHz, and $0.90\pm0.22$ at 220 GHz, indicating minimal sidelobe depolarization. We validate these results with systematic tests of posterior sampling versus bootstrap resampling, real-space versus Fourier-space analysis, temperature-to-polarization leakage handling, covariance determination, and source selection. Compared to values inferred from previous cosmological analyses, our results differ by an effective $1.3σ$. This apparent discrepancy is model dependent, because the point source analysis derives much of its $β_{\rm pol}$ constraining power from higher multipoles than the power spectrum analysis. These measurements therefore admit three explanations for the frequency-dependent residuals observed in the power spectrum analysis: a statistical fluctuation, the need for more sophisticated polarized beam models, or systematics other than beam depolarization.

de Haan, T. [KEK, Tsukuba]↗
DOE OSTI2020

Quantitative comparisons of electron-scale turbulence measurements in NSTX via synthetic diagnostics for high-k scattering.

Two synthetic diagnostics are implemented for the high-k scattering system in NSTX [D. R. Smith, E. Mazzucato, W. Lee, H. K. Park, C. W. Domier, and N. C. Luhmann Jr., Rev. Sci. Instrum., 79, 123501 (2008)] allowing direct comparisons between synthetic and experimentally detected frequency and wavenumber spectra of electron-scale turbulence fluctuations. Synthetic diagnostics were formulated in real-space and in wavenumber space, and were deployed to realistic electron-scale simulations carried out with the GYRO code [J. Candy and R. E. Waltz, J. Comput. Phys. 186 (2003) 545]. A highly unstable ETG regime (electron temperature gradient mode) in a modest beta NSTX NBI-heated H-mode discharge was chosen for the analysis. Mapping the measured wavenumbers to field aligned coordinates showed that the high-k system is sensitive to fluctuations that are closer to the spectral peak in the density fluctuation wavenumber spectrum (streamers) than originally predicted. Analysis of synthetic spectra show that the frequency response of the detected fluctuations is dominated by Doppler shift and insensitive to the turbulence drive. The shape of the high-k density fluctuation wavenumber spectrum is sensitive to the ETG turbulence drive conditions, and can be reproduced in a sensitivity scan of the most pertinent turbulent drive terms in the simulation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1994

Power spectrum, correlation function, and tests for luminosity bias in the CfA redshift survey

We describe and apply a method for directly computing the power spectrum for the galaxy distribution in the extension of the Center for Astrophysics Redshift Survey. Tests show that our technique accurately reproduces the true power spectrum for k greater than 0.03 h Mpc(exp -1). The dense sampling and large spatial coverage of this survey allow accurate measurement of the redshift-space power spectrum on scales from 5 to approximately 200 h(exp -1) Mpc. The power spectrum has slope n approximately equal -2.1 on small scales (lambda less than or equal 25 h(exp -1) Mpc) and n approximately -1.1 on scales 30 less than lambda less than 120 h(exp -1) Mpc. On larger scales the power spectrum flattens somewhat, but we do not detect a turnover. Comparison with N-body simulations of cosmological models shows that an unbiased, open universe CDM model (OMEGA h = 0.2) and a nonzero cosmological constant (CDM) model (OMEGA h = 0.24, lambda(sub zero) = 0.6, b = 1.3) match the CfA power spectrum over the wavelength range we explore. The standard biased CDM model (OMEGA h = 0.5, b = 1.5) fails (99% significance level) because it has insufficient power on scales lambda greater than 30 h(exp -1) Mpc. Biased CDM with a normalization that matches the Cosmic Microwave Background (CMB) anisotropy (OMEGA h = 0.5, b = 1.4, sigma(sub 8) (mass) = 1) has too much power on small scales to match the observed galaxy power spectrum. This model with b = 1 matches both Cosmic Background Explorer Satellite (COBE) and the small-scale power spect rum but has insufficient power on scales lambda approximately 100 h(exp -1) Mpc. We derive a formula for the effect of small-scale peculiar velocities on the power spectrum and combine this formula with the linear-regime amplification described by Kaiser to compute an estimate of the real-space power spectrum. Two tests reveal luminosity bias in the galaxy distribution: First, the amplitude of the pwer spectrum is approximately 40% larger for the brightest 50% of galaxies in volume-limited samples that have M(sub lim) greater than M*. This bias in the power spectrum is independent of scale, consistent with the peaks-bias paradigm for galaxy formation. Second, the distribution of local density around galaxies shows that regions of moderate and high density contain both very bright (M less than M* = -19.2 + 5 log h) and fainter galaxies, but that voids preferentially harbor fainter galaxies (approximately 2 sigma significance level).

Park, Changbom↗
NASA NTRS1994

Recovering the real density field of galaxies from redshift space

This paper proposes a number of methods for recovering the true, real-space large-scale density distributions from redshift data sets. On the largest scales, the effects of peculiar velocities is to compress the galaxy clustering along the line of sight and consequently the density gradient in the radial direction is enhanced in comparison with the density gradient perpendicular to the line of sight. We calculate the relation between the density gradients in real and redshift space in the linear regime and show that it is a simple function of the density parameter, Omega. By considering the anisotropy of density gradients in redshift space it is possible, in principle, to obtain information about the value of Omega. Using N-body simulations we examine different methods for correcting the effects of large-scale velocities to obtain the true density distributions. We derive the peculiar velocity field from the redshift data and iterate to place each galaxy at a distance consistent with its measured redshift and its derived velocity. Linear theory, as well as second-order solutions for the peculiar velocity field are tested. The density distributions in low-density regions predicted by both linear theory and second-order theory are similar, and in good agreement with the true density field in the simulation. The use of the second-order corrections improves the prediction of the density field in high-density regions.

Gramann, Mirt↗
NASA NTRS2006

Spatial Correlation Function of the Chandra Selected Active Galactic Nuclei

We present the spatial correlation function analysis of non-stellar X-ray point sources in the Chandra Large Area Synoptic X-ray Survey of Lockman Hole Northwest (CLASXS). Our 9 ACIS-I fields cover a contiguous solid angle of 0.4 deg(exp 2) and reach a depth of 3 x 10(exp -15) erg/square cm/s in the 2-8 keV band. We supplement our analysis with data from the Chandra Deep Field North (CDFN). The addition of this field allows better probe of the correlation function at small scales. A total of 233 and 252 sources with spectroscopic information are used in the study of the CLASXS and CDFN fields respectively. We calculate both redshift-space and projected correlation functions in co-moving coordinates, averaged over the redshift range of 0.1 < z < 3.0, for both CLASXS and CDFN fields for a standard cosmology with Omega(sub Lambda) = 0.73,Omega(sub M) = 0.27, and h = 0.71 (H(sub 0) = 100h km/s Mpc(exp -1). The correlation function for the CLASXS field over scales of 3 Mpc< s < 200 Mpc can be modeled as a power-law of the form xi(s) = (S/SO)(exp - gamma), with gamma = 1.6(sup +0.4 sub -0.3) and S(sub o) = 8.0(sup +.14 sub -1.5) Mpc. The redshift-space correlation function for CDFN on scales of 1 Mpc< s < 100 Mpc is found to have a similar correlation length so = 8.55(sup +0.74 sub -0.74) Mpc, but a shallower slope (gamma = 1.3 +/- 0.1). The real-space correlation functions derived from the projected correlation functions, are found to be tau(sub 0 = 8.1(sup +1.2 sub -2.2) Mpc, and gamma = 2.1 +/- 0.5 for the CLASXS field, and tau(sub 0) = 5.8(sup +.1.0 sub -1.5) Mpc, gamma = 1.38(sup +0.12 sub -0.14 for the CDFN field. By comparing the real- and redshift-space correlation functions in the combined CLASXS and CDFN samples, we are able to estimate the redshift distortion parameter Beta = 0.4 +/- 0.2 at an effective redshift z = 0.94. We compare the correlation functions for hard and soft spectra sources in the CLASXS field and find no significant difference between the two groups. We have also found that the correlation between X-ray luminosity and clustering amplitude is weak, which, however, is fully consistent with the expectation using the simplest relations between X-ray luminosity, black hole mass, and dark halo mass. We study the evolution of the AGN clustering by dividing the samples into 4 redshift bins over 0.1 Mpc< z <3.0 Mpc. We find a very mild evolution in the clustering amplitude, which show the same evolution trend found in optically selected quasars in the 2dF survey. We estimate the evolution of the bias, and find that the bias increases rapidly with redshift (b(z = 0.45) = 0.95 +/- 0.15 and b(z = 2.07) = 3.03 +/- 0.83): The typical mass of the dark matter halo derived from the bias estimates show little change with redshift. The average halo mass is found to be log (M(sub halo)/M(sun))approximates 12.1. Subject headings: cosmology: observations - large-scale structure of the universe - x-rays: diffuse background - galaxies: nuclei

Yang, Y.↗
DOE OSTI2022

Quasiparticle spectroscopy, transport, and magnetic properties of Nb films used in superconducting transmon qubits

Niobium thin films on silicon substrate used in the fabrication of superconducting qubits have been characterized using scanning and transmission electron microscopy, electrical transport, magnetization, quasiparticle spectroscopy, and real-space real-time magneto-optical imaging. We study niobium films to provide an example of a comprehensive analytical set that may benefit superconducting circuits such as those used in quantum computers. The films show outstanding superconducting transition temperature of $T_{c}=9.35$ K and a fairly clean superconducting gap, along with superfluid density enhanced at intermediate temperatures. These observations are consistent with the recent theory of anisotropic strong-coupling superconductivity in Nb. However, the response to the magnetic field is complicated, exhibiting significantly irreversible behavior and insufficient heat conductance leading to thermo-magnetic instabilities. These may present an issue for further improvement of transmon quantum coherence. Possible mitigation strategies are discussed.

Joshi, Kamal R.↗
DOE OSTI2022

TTDFT: A GPU accelerated Tucker tensor DFT code for large-scale Kohn-Sham DFT calculations

We present the Tucker tensor DFT (TTDFT) code which uses a tensor-structured algorithm with graphic processing unit (GPU) acceleration for conducting ground-state DFT calculations on large-scale systems. The Tucker tensor DFT algorithm uses a localized Tucker tensor basis computed from an additive separable approximation to the Kohn-Sham Hamiltonian. The discrete Kohn-Sham problem is solved using Chebyshev filtered subspace iteration method that relies on matrix-matrix multiplications of a sparse symmetric Hamiltonian matrix and a dense wavefunction matrix, expressed in the localized Tucker tensor basis. These matrix-matrix multiplication operations, which constitute the most computationally intensive step of the solution procedure, are GPU accelerated providing ~8-fold GPU-CPU speedup for these operations on the largest systems studied. In conclusion, the computational performance of the TTDFT code is presented using benchmark studies on aluminum nano-particles and silicon quantum dots with system sizes ranging up to ~7,000 atoms.

97 MATHEMATICS AND COMPUTING↗