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All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Many-body entanglement in solid-state emitters

The preparation and control of quantum states lie at the heart of quantum information science. Recent advances in solid-state quantum emitters (QEs) and nanophotonics have transformed the landscape of quantum photonic technologies, enabling scalable generation of quantum states of light and matter. A new frontier in solid-state quantum photonics is the engineering of many-body interactions between QEs and photons to achieve robust coherence and controllable many-body entanglement. These entangled states, including photonic graph and cluster states, superradiant emission and emergent quantum phases, are promising for quantum computation, sensing and simulation. However, intrinsic inhomogeneities and decoherence in solid-state platforms pose considerable challenges in realizing such complex entangled states. This Review provides an overview of fundamental many-body interactions and dynamics at the light–matter interfaces of solid-state QEs and discusses recent advances in mitigating decoherence and harnessing robust many-body coherence.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Structure of Si-capped Ge/SiC/Si (001) epitaxial nanodots: Implications for quantum dot patterning

Artificially ordered quantum dot (QD) arrays, where confined carriers can interact via direct exchange coupling, may create unique functionalities such as cluster qubits and spintronic bandgap systems. Development of such arrays for quantum computing requires fine control over QD size and spatial arrangement on the sub-35 nm length scale. We employ electron-beam irradiation to locally decompose ambient hydrocarbons onto a bare Si (001) surface. These carbonaceous patterns are annealed in ultra-high vacuum (UHV), forming ordered arrays of nanoscale SiC precipitates that have been suggested to template subsequent epitaxial Ge growth to form ordered QD arrays. We show that 3C-SiC nanodots form, in cube-on-cube epitaxial registry with the Si substrate. The SiC nanodots are fully relaxed by misfit dislocations and exhibit small lattice rotations with respect to the substrate. Ge overgrowth at elevated deposition temperatures, followed by Si capping, results in expulsion of the Ge from SiC template sites due to the large chemical and lattice mismatch between Ge and C. Maintaining an epitaxial, low-defectivity Si matrix around the quantum dots is important for creating reproducible electronic and spintronic coupling of states localized at the QDs.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Hydrogen evolution from water through metal sulfide reactions

Transition metal sulfides play an important catalytic role in many chemical reactions. In this work, we have conducted a careful computational study of the structures, electronic states, and reactivity of metal sulfide cluster anions M{sub 2}S{sub X}{sup −} (M = Mo and W, X = 4–6) using density functional theory. Detailed structural analysis shows that these metal sulfide anions have ground state isomers with two bridging sulfide bonds, notably different in some cases from the corresponding oxides with the same stoichiometry. The chemical reactivity of these metal sulfide anions with water has also been carried out. After a thorough search on the reactive potential energy surface, we propose several competitive, energetically favorable, reaction pathways that lead to the evolution of hydrogen. Selectivity in the initial water addition and subsequent hydrogen migration are found to be the key steps in all the proposed reaction channels. Initial adsorption of water is most favored involving a terminal metal sulfur bond in Mo{sub 2}S{sub 4}{sup −} isomers whereas the most preferred orientation for water addition involves a bridging metal sulfur bond in the case of W{sub 2}S{sub 4}{sup −} and M{sub 2}S{sub 5}{sup −} isomers. In all the lowest energy H{sub 2} elimination steps, the interacting hydrogen atoms involve a metal hydride and a metal hydroxide (or thiol) group. We have also observed a higher energy reaction channel where the interacting hydrogen atoms in the H{sub 2} elimination step involve a thiol (–SH) and a hydroxyl (–OH) group. For all the reaction pathways, the Mo sulfide reactions involve a higher barrier than the corresponding W analogues. We observe for both metals that reactions of M{sub 2}S{sub 4}{sup −} and M{sub 2}S{sub 5}{sup −} clusters with water to liberate H{sub 2} are exothermic and involve modest free energy barriers. However, the reaction of water with M{sub 2}S{sub 6}{sup −} is highly endothermic with a considerable barrier due to saturation of the local bonding environment.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Distributions of methyl group rotational barriers in polycrystalline organic solids

We bring together solid state {sup 1}H spin-lattice relaxation rate measurements, scanning electron microscopy, single crystal X-ray diffraction, and electronic structure calculations for two methyl substituted organic compounds to investigate methyl group (CH{sub 3}) rotational dynamics in the solid state. Methyl group rotational barrier heights are computed using electronic structure calculations, both in isolated molecules and in molecular clusters mimicking a perfect single crystal environment. The calculations are performed on suitable clusters built from the X-ray diffraction studies. These calculations allow for an estimate of the intramolecular and the intermolecular contributions to the barrier heights. The {sup 1}H relaxation measurements, on the other hand, are performed with polycrystalline samples which have been investigated with scanning electron microscopy. The {sup 1}H relaxation measurements are best fitted with a distribution of activation energies for methyl group rotation and we propose, based on the scanning electron microscopy images, that this distribution arises from molecules near crystallite surfaces or near other crystal imperfections (vacancies, dislocations, etc.). An activation energy characterizing this distribution is compared with a barrier height determined from the electronic structure calculations and a consistent model for methyl group rotation is developed. The compounds are 1,6-dimethylphenanthrene and 1,8-dimethylphenanthrene and the methyl group barriers being discussed and compared are in the 2–12 kJ mol{sup −1} range.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Symmetry dilemmas in quantum computing for chemistry: A comprehensive analysis

Symmetry adaptation, universality, and gate efficiency are central but often competing requirements in quantum algorithms for electronic structure and many-body physics. For example, fully symmetry-adapted universal operator pools typically generate long and deep quantum circuits; gate-efficient universal operator pools generally break symmetries; and gate-efficient, fully symmetry-adapted operator pools may not be universal. In this work, we analyze such symmetry dilemmas both theoretically and numerically. On the theory side, we prove that the popular, gate-efficient operator pool consisting of singlet spin-adapted singles and perfect-pairing doubles is not universal when spatial symmetry is enforced. To demonstrate the strengths and weaknesses of the three types of pools, we perform numerical simulations using an adaptive algorithm paired with operator pools that are (i) fully symmetry-adapted and universal, (ii) fully symmetry-adapted and non-universal, and (iii) breaking a single symmetry and universal. Our numerical simulations encompass three physically relevant scenarios in which the target state is (i) the global ground state, (ii) the ground state crossed by a state differing in multiple symmetry properties, and (iii) the ground state crossed by a state differing in a single symmetry property. Our results show when symmetry-breaking but universal pools can be used safely, when enforcing at least one distinguishing symmetry suffices, and when a particular symmetry must be rigorously preserved to avoid variational collapse. Together, the formal and numerical analyses provide a practical guide for designing and benchmarking symmetry-adapted operator pools that balance universality, resource requirements, and robust state targeting in quantum simulations for chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

High-resolution source imaging and moment tensor estimation of acoustic emissions during brittle creep of basalt undergoing carbonation

SUMMARY As the high-frequency analogue to field-scale earthquakes, acoustic emissions (AEs) provide a valuable complement to study rock deformation mechanisms. During the load-stepping creep experiments with CO2-saturated water injection into a basaltic sample from Carbfix site in Iceland, 8791 AE events are detected by at least one of the seven piezoelectric sensors. Here, we apply a cross-correlation-based source imaging method, called geometric-mean reverse-time migration (GmRTM) to locate those AE events. Besides the attractive picking-free feature shared with other waveform-based methods (e.g. time-reversal imaging), GmRTM is advantageous in generating high-resolution source images with reduced imaging artefacts, especially for experiments with relatively sparse receivers. In general, the imaged AE locations are found to be scattered across the sample, suggesting a complicated fracture network rather than a well-defined major shear fracture plane, in agreement with X-ray computed tomography imaging results after retrieval of samples from the deformation apparatus. Clustering the events in space and time using the nearest-neighbour approach revealed a group of ‘repeaters’, which are spatially co-located over an elongated period of time and likely indicate crack, or shear band growth. Furthermore, we select 2196 AE events with high signal-to-noise-ratio (SNR) and conduct moment tensor estimation using the adjoint (backpropagated) strain tensor fields at the locations of AE sources. The resulting AE locations and focal mechanisms support our previously assertion that creep of basalt at the experimental conditions is accommodated dominantly by distributed microcracking.

58 GEOSCIENCES↗
DOE OSTI2020

The parallelism motifs of genomic data analysis

Genomic datasets are growing dramatically as the cost of sequencing continues to decline and small sequencing devices become available. Enormous community databases store and share these data with the research community, but some of these genomic data analysis problems require large-scale computational platforms to meet both the memory and computational requirements. These applications differ from scientific simulations that dominate the workload on high-end parallel systems today and place different requirements on programming support, software libraries and parallel architectural design. For example, they involve irregular communication patterns such as asynchronous updates to shared data structures. We consider several problems in high-performance genomics analysis, including alignment, profiling, clustering and assembly for both single genomes and metagenomes. We identify some of the common computational patterns or ‘motifs’ that help inform parallelization strategies and compare our motifs to some of the established lists, arguing that at least two key patterns, sorting and hashing, are missing. This article is part of a discussion meeting issue ‘Numerical algorithms for high-performance computational science’.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Finding structure in the dark: Coupled dark energy, weak lensing, and the mildly nonlinear regime

We reexamine interactions between the dark sectors of cosmology, with a focus on robust constraints that can be obtained using only mildly nonlinear scales. While it is well known that couplings between dark matter and dark energy can be constrained to the percent level when including the full range of scales probed by future optical surveys, calibrating matter power spectrum emulators to all possible choices of potentials and couplings requires many computationally expensive n-body simulations. Here we show that lensing and clustering of galaxies in combination with the cosmic microwave background (CMB) are capable of probing the dark sector coupling to the few percent level for a given class of models, using only linear and quasilinear Fourier modes. These scales can, in principle, be described by semianalytical techniques such as the effective field theory of large-scale structure.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Shallow-circuit variational quantum eigensolver based on symmetry-inspired Hilbert space partitioning for quantum chemical calculations

Development of resource-friendly quantum algorithms remains highly desirable for noisy intermediate-scale quantum computing. Based on the variational quantum eigensolver (VQE) with unitary coupled-cluster Ansatz, we demonstrate that partitioning of the Hilbert space made possible by the point-group symmetry of the molecular systems greatly reduces the number of variational operators by confining the variational search within a subspace. In addition, we found that instead of including all subterms for each excitation operator, a single-term representation suffices to reach required accuracy for various molecules tested, resulting in an additional shortening of the quantum circuit by a factor of 4–8. With these strategies, VQE calculations on a noise-free quantum simulator achieve energies within a few meVs of those obtained with the full unitary coupled-cluster Ansatz with single and double excitations for the H 4 -square, H 4 -chain, and H 6 -hexagon molecules, while the number of cnot gates, a measure of the quantum-circuit depth, is reduced by a factor of as large as 35. Furthermore, we introduced an efficient “score” parameter to rank the excitation operators, so that the operators causing larger energy reduction can be applied first. Using the H 4 square and H 4 chain as examples, We demonstrated on noisy quantum simulators that the first few variational operators can bring the energy within the chemical accuracy, while additional operators do not improve the energy since the accumulative noise outweighs the gain from the expansion of the variational Ansatz.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Searching for Physics Beyond the Standard Model: Strongly-Coupled Field Theories at the Intensity and Energy Frontiers

This proposal is to develop the software and algorithmic infrastructure needed for the numerical study of quantum chromodynamics (QCD), and of theories that have been proposed to describe physics beyond the Standard Model (BSM) of high energy physics, on current and future computers. This infrastructure will enable users (1) to improve the accuracy of QCD calculations to the point where they no longer limit what can be learned from high-precision experiments that seek to test the Standard Model, and (2) to determine the predictions of BSM theories in order to understand which of them are consistent with the data that will soon be available from the LHC. Work will include the extension and optimizations of community codes for the next generation of leadership class computers, the IBM Blue Gene/Q and the Cray XE/XK, and for the dedicated hardware funded for our field by the Department of Energy. Members of our collaboration at Brookhaven National Laboratory and Columbia University worked on the design of the Blue Gene/Q, and have begun to develop software for it. Under this grant we will build upon their experience to produce high-efficiency production codes for this machine. Cray XE/XK computers with many thousands of GPU accelerators will soon be available, and the dedicated commodity clusters we obtain with DOE funding include growing numbers of GPUs. We will work with our partners in NVIDIA's Emerging Technology group to scale our existing software to thousands of GPUs, and to produce highly efficient production codes for these machines. Work under this grant will also include the development of new algorithms for the effective use of heterogeneous computers, and their integration into our codes. It will include improvements of Krylov solvers and the development of new multigrid methods in collaboration with members of the FASTMath SciDAC Institute, using their HYPRE framework, as well as work on improved symplectic integrators.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

CTF Validation and Verification Manual

Coolant-Boiling in Rod Arrays- Two Fluids (COBRA-TF) is a Thermal/Hydraulic (T/H) simulation code designed for Light Water Reactor (LWR) analysis. It uses a two-fluid, three-field (i.e. fluid film, fluid drops, and vapor) modeling approach. Both sub-channel and 3D Cartesian forms of nine conservation equations are available for LWR modeling. The code was originally developed by Pacific Northwest Laboratory in 1980 and has been used and modified by several institutions over the last several decades. COBRA-TF is also used at the Pennsylvania State University (PSU) by the Reactor Dynamics and Fuel Management Group (RDFMG), and has been improved, updated, and subsequently became the PSU RDFMG version of COBRA-TF (CTF). One part of the improvement process includes validating the methods in CTF. This document seeks to provide a certain level of certainty and confidence in the predictive capabilities of the code for the scenarios it was designed to model--rod bundle geometries with operating conditions that are representative of prototypical Pressurized Water Reactor (PWR)s and Boiling Water Reactor (BWR)s in both normal and accident conditions. This is done by modeling a variety of experiments that simulate these scenarios and then presenting a qualitative and quantitative analysis of the results that demonstrates the accuracy to which CTF is capable of capturing specific quantities of interest.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2018

Final Report for KOTO Trigger and DAQ Upgrade

Our proposal was a comprehensive upgrade to the Data Acquisition System and Level 2 Trigger of the KOTO experiment which included: an increase in the number of channels processed due to the construction of a new inner main barrel; an increase in the interconnectivity and computing power of the Level 2 Trigger to allow for real time clustering and veto timing; and an improvement in the processing power and temporary storage capability of the Level 3 Trigger and online reconstruction.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Using Knowledge-Guided Machine Learning To Assess Patterns of Areal Change in Waterbodies across the Contiguous United States

Lake and reservoir surface areas are an important proxy for freshwater availability. Advancements in machine learning (ML) techniques and increased accessibility of remote sensing data products have enabled the analysis of waterbody surface area dynamics on broad spatial scales. However, interpreting the ML results remains a challenge. While ML provides important tools for identifying patterns, the resultant models do not include mechanisms. Thus, the “black-box” nature of ML techniques often lacks ecological meaning. Using ML, we characterized temporal patterns in lake and reservoir surface area change from 1984 to 2016 for 103,930 waterbodies in the contiguous United States. We then employed knowledge-guided machine learning (KGML) to classify all waterbodies into seven ecologically interpretable groups representing distinct patterns of surface area change over time. Many waterbodies were classified as having “no change” (43%), whereas the remaining 57% of waterbodies fell into other groups representing both linear and nonlinear patterns. This analysis demonstrates the potential of KGML not only for identifying ecologically relevant patterns of change across time but also for unraveling complex processes that underpin those changes.

58 GEOSCIENCES↗
NASA NTRS1972

A bound on the rate-distortion function and application to images.

An upper bound on the rate-distortion function for discrete ergodic sources with memory is developed by partitioning the source sample space into a finite number of disjoint subsets and bounding the rates for each subset. The bound depends only on the mean vectors and covariance matrices for the subsets and is easy to compute. It is tighter than the Gaussian bound for sources that exhibit clustering of either the values or covariances of successive source outputs. The bound is evaluated for a certain class of pictorial data using both one-dimensional and two-dimensional blocks of picture elements. Two-dimensional blocks yield a tighter bound than one-dimensional blocks; both result in a significantly tighter bound than the Gaussian bound.

Tasto, M.↗
NASA NTRS1973

Utilization of ERTS-1 data in the Houston area

The author has identified the following significant results. Using clustering techniques, several large lakes in Texas have been accurately delineated in computer printout graymaps. It was also found that small bodies of water (one to two acres in size) could be detected by searching for small reflectance values in the infrared data. A graymap printout of a lake described a shore outline that was not consistent with available maps. Field examination revealed that the actual level of the lake was below that for which the map was drawn. The current lake configuration agrees in shape and relative size with the ERTS-1 data printout. Water turbidity causes reflectance changes which are detectable in ERTS-1 band 7 data. A comparison has been made of the Monterey Bay, California area using 1971 aerial color infrared photography and a 1972 ERTS-1 band 7 infrared image. This comparison revealed that some event has occurred to impound a significant amount of water in the area since the infrared photography was taken. Data values in the ERTS-1 infrared image exhibit detectable changes in brightness at inflow points, where high turbidity would be present. Researchers had not expected to detect water turbidity patterns in band 7 (800 to 1100 nanometers).

Erb, R. B.↗
NASA NTRS1981

The use of adaptive grids in conjunction with shock capturing methods

The use of shock capturing finite-difference techniques in computing flow fields containing shocks results in a smeared or oscillatory solution in the vicinity of the shocks. This smearing or oscillatory behavior is due to the discretized form of the governing differential equations used to compute the solution. The discretization error can be reduced by a proper clustering of mesh points in the region of the shock and by using shock aligned grids. This paper uses a simple method that was developed earlier to cluster points near the shocks and serves to introduce a new method of generating a shock aligned mesh. Applications to the one-dimensional inviscid Burgers' equation, supersonic flow over a wedge with the associated straight oblique shock, one- and two-dimensional inviscid flows through an expanding duct and the problem of a straight oblique shock in a uniform supersonic freestream are presented. Significant reduction in the oscillatory behavior of the solution is demonstrated.

Rai, M. M.↗
NASA NTRS1981

Analysis of the Tanana River Basin using LANDSAT data

Digital image classification techniques were used to classify land cover/resource information in the Tanana River Basin of Alaska. Portions of four scenes of LANDSAT digital data were analyzed using computer systems at Ames Research Center in an unsupervised approach to derive cluster statistics. The spectral classes were identified using the IDIMS display and color infrared photography. Classification errors were corrected using stratification procedures. The classification scheme resulted in the following eleven categories; sedimented/shallow water, clear/deep water, coniferous forest, mixed forest, deciduous forest, shrub and grass, bog, alpine tundra, barrens, snow and ice, and cultural features. Color coded maps and acreage summaries of the major land cover categories were generated for selected USGS quadrangles (1:250,000) which lie within the drainage basin. The project was completed within six months.

Morrissey, L. A.↗