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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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NASA NTRS1979

A navigation algorithm for single channel low-cost GPS receiver

A sequential navigation algorithm for a navigator using the Global Positioning System satellites is developed and tested for both noise-free and noisy system models. Data from a six-hour flight from California to Hawaii (C5A aircraft) simulates a true user to test the accuracy of the user's position for a sequential navigation system. For error reduction in the user's position in the sequential navigation system (considering 100 m as a maximum average error tolerated by any low-cost GPS user) an analysis of error sources in the sequential system has led to the use of range-ephemeris rate to translate ranges to a common point in time and to use velocity aiding at the time of a satellite disappearance. To reduce the user's position and velocity errors in a noisy navigation system an 'alpha-beta' two-pole filter is implemented whose optimum alpha is obtained experimentally. A user's position error of 73 m at noise range error of 30.48 (1sigma) is achieved.

Parsiani, H.↗
NASA NTRS1993

Interannual Sea Level Variations in the Tropical Indian Ocean from Geosat and Shallow Water Simulations

Sea level variations of the Indian Ocean north of 20 deg S are analyzed from Geosat satellite altimeter data over April 1985-September 1989. These variations are compared and interpreted with numerical simulations derived from a reduced gravity model forced by FSU observed winds over the same period. After decomposition into complex empirical orthogonal functions, the low-frequency anomalies are described by the first two modes for observations as well as for simulations. The sums of the two modes contain 34% and 40% of the observed and simulated variances, respectively. Averaged over the basin, the observed and simulated sea level changes are correlated by 0.92 over 1985-1988. The strongest change happens during the El Ninio 1986-1987: between winter 1986 and summer 1987 the basin-averaged sea level rises by approx. 1 cm. These low-frequency variations can partly be explained by changes in the Sverdrup circulation. The southern tropical Indian Ocean between 1O deg and 20 deg S is the domain where those changes are strongest: the averaged sea level rises by approx. 4.5 cm between winter 1986 and winter 1987. There, the signal propagates southwestward across the basin at a speed similar to free Rossby waves. Sensitivity of observed anomalies is examined over 1987-1988, with different orbit ephemeris, tropospheric corrections, and error reduction processes. The uncertainty of the basin-averaged sea level estimates is mostly due to the way the orbit error is reduced and reaches approx. 1 cm. Nonetheless, spatial correlation is good between the various observations and better than between observations and simulations. Sensitivity of simulated anomalies to the wind uncertainty, examined with Former Soviet Union (FSU) and European Center for Medium-Range Weather Forecasting (ECMWF) forcings over 1985-1988, shows that the variance of the simulations driven by ECMWF is 52% smaller, as FSU winds are stronger than ECMWF. Results show that the wind strength also affects the dynamic response of the ocean: anomalies propagate westward across the basin more than twice as fast with FSU than with ECMWF. It is found that the discrepancy is larger between ECMWF and FSU simulations than between observations and FSU simulations.

Perigaud, Claire↗
DOE OSTI2023

Machine learning from RANS and LES to inform coarse grid simulations

Nuclear system thermal hydraulic analysis has historically relied on computationally inexpensive 1D codes. However, such tools are unable to capture multiscale multidimensional effects in large nuclear reactor enclosures. On the other hand, simulations with higher fidelity can be too expensive for such purposes. One of the ways to reduce computational cost is to perform simulations on a coarse grid, which, unfortunately, introduces large discretization errors. In this paper, two high-to-low data-driven approaches are investigated: (1) a coarse grid turbulence model to predict eddy viscosity and (2) correction of errors in coarse grid velocity fields. The approaches aim to reduce grid- and turbulence model-induced errors in coarse grid Reynolds-averaged Navier–Stokes (RANS) simulations. Two sources of high-fidelity data, RANS and large eddy simulations (LES), are explored. To extract the eddy viscosity from the LES data, an inverse optimization problem is solved. However, the LES eddy viscosity is shown to be comparable to the RANS eddy viscosity in terms of error reduction. Therefore, the directly available RANS eddy viscosity was used to develop a coarse grid data-driven turbulence model. Additionally, error correction in velocity is used to reduce the remaining uncertainties and bring the results closer to reality. In conclusion, the performance of the frameworks is demonstrated for a scaled upper plenum of a gas-cooled reactor facility.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
NASA NTRS2015

Technology Advancement for Active Remote Sensing of Carbon Dioxide from Space Using the ASCENDS CarbonHawk Experiment Simulator: First Results

The ASCENDS CarbonHawk Experiment Simulator (ACES) is a newly developed lidar developed at NASA Langley Research Center and funded by NASA's Earth Science Technology Office (ESTO) Instrument Incubator Program (IIP) that seeks to advance technologies critical to measuring atmospheric column carbon dioxide (CO2) mixing ratios in support of the NASA Active Sensing of CO2 Emissions over Nights, Days, and Seasons (ASCENDS) mission. The technology advancements targeted include: (1) increasing the power-aperture product to approach ASCENDS mission requirements by implementing multi-aperture telescopes and multiple co-aligned laser transmitters; (2) incorporating high-efficiency, high-power Erbium-Doped Fiber Amplifiers (EDFAs); (3) developing and incorporating a high-bandwidth, low-noise HgCdTe detector and transimpedence amplifier (TIA) subsystem capable of long-duration autonomous operation on Global Hawk aircraft, and (4) advancing algorithms for cloud and aerosol discrimination. The ACES instrument architecture is being developed for operation on high-altitude aircraft and will be directly scalable to meet the ASCENDS mission requirements. These technologies are critical towards developing not only spaceborne instruments but also their airborne simulators, with lower platform requirements for size, mass, and power, and with improved instrument performance for the ASCENDS mission. ACES transmits five laser beams: three from commercial EDFAs operating near 1.57 microns, and two from the Exelis oxygen (O2) Raman fiber laser amplifier system operating near 1.26 microns. The three EDFAs are capable of transmitting up to 10 watts average optical output power each and are seeded by compact, low noise, stable, narrow-linewidth laser sources stabilized with respect to a CO2 absorption line using a multi-pass gas absorption cell. The Integrated-Path Differential Absorption (IPDA) lidar approach is used at both wavelengths to independently measure the CO2 and O2 column number densities and retrieve the average column CO2 mixing ratio. The ACES receiver uses three fiber-coupled 17.8-cm diameter athermal telescopes. The transmitter assembly consists of five fiber-coupled laser collimators and an associated Risley prism pair for each laser to co-align the outgoing laser beams and to align them with the telescope field of view. The backscattered return signals collected by the three telescopes are combined in a fiber bundle and sent to a single low noise detector. The detector/TIA development has improved the existing detector subsystem by increasing its bandwidth to 4.7 MHz from 500 kHz and increasing the duration of autonomous, service-free operation periods from 4 hours to >24 hours. The new detector subsystem enables the utilization of higher laser modulation rates, which provides greater flexibility for implementing advanced thin-cloud discrimination algorithms as well as improving range-determination resolution and error reduction. The cloud/aerosol discrimination algorithm development by Langley and Exelis features a new suite of algorithms for the minimization/elimination of bias errors in the return signal induced by the presence of intervening thin clouds. Multiple laser modulation schemes are being tested in an effort to significantly mitigate the effects of thin clouds on the retrieved CO2 column amounts. Full instrument development concluded in the spring of 2014. After ground range tests of the instrument, ACES successfully completed six test flights on the Langley Hu-25 aircraft in July, 2014, and recorded data at multiple altitudes over land and ocean surfaces with and without intervening clouds. Preliminary results from these test flights will be presented in this paper.

Obland, Michael D.↗
NASA NTRS2005

Enabling Pinpoint Landing (PPL) on Mars

Pinpoint landing (PPL) missions will deliver about 1000 kg of useful payload to the surface of Mars. Mid-to-high latitude landing site compatibility is sought which should provide the means to land at sites up to 2.5 km above Mars mean surface altitude. A dispersion and control analysis process is presented which helps to identify the effects of PPL error drivers, quantify the effect of dispersions on landing error and quantify the landing position control capability/authority along the entry path. An entry/descent/landing (EDL) profile is provided. Guided aeroshell is the baseline for all candidate Mars atmospheric entry architectures. A two-stage architecture is considered for the aerodynamic decelerator descent phase: supersonic parachute plus guided subsonic parachute or high-Mach inflatable decelerator plus guided subsonic parachute. The powered descent phase uses propulsive descent stage for soft landing and final error reduction maneuvers. Studies have found that the aeroshell entry face dispersions can be large, but closed-loop guidance can null out resulting errors to within about 2 km. Additionally, projected parachute control is inadequate to correct worst case dispersions without wind forecast data. To mitigate the problems dispersions due to atmospheric uncertainty can be reduced by providing on-board external means to measure density and winds ahead of the vehicle, higher L/D control authority options for the subsonic parachute phase can be investigated, and decelerators with control authority options for the supersonic descent phase can be examined. A navigation error analysis and wind effects summary are included.

aerodynamic↗
DOE OSTI2013

Spatial frequency spectrum of the x-ray scatter distribution in CBCT projections

Purpose: X-ray scatter is a source of significant image quality loss in cone-beam computed tomography (CBCT). The use of Monte Carlo (MC) simulations separating primary and scattered photons has allowed the structure and nature of the scatter distribution in CBCT to become better elucidated. This work seeks to quantify the structure and determine a suitable basis function for the scatter distribution by examining its spectral components using Fourier analysis.Methods: The scatter distribution projection data were simulated using a CBCT MC model based on the EGSnrc code. CBCT projection data, with separated primary and scatter signal, were generated for a 30.6 cm diameter water cylinder [single angle projection with varying axis-to-detector distance (ADD) and bowtie filters] and two anthropomorphic phantoms (head and pelvis, 360 projections sampled every 1°, with and without a compensator). The Fourier transform of the resulting scatter distributions was computed and analyzed both qualitatively and quantitatively. A novel metric called the scatter frequency width (SFW) is introduced to determine the scatter distribution's frequency content. The frequency content results are used to determine a set basis functions, consisting of low-frequency sine and cosine functions, to fit and denoise the scatter distribution generated from MC simulations using a reduced number of photons and projections. The signal recovery is implemented using Fourier filtering (low-pass Butterworth filter) and interpolation. Estimates of the scatter distribution are used to correct and reconstruct simulated projections.Results: The spatial and angular frequencies are contained within a maximum frequency of 0.1 cm{sup −1} and 7/(2π) rad{sup −1} for the imaging scenarios examined, with these values varying depending on the object and imaging setup (e.g., ADD and compensator). These data indicate spatial and angular sampling every 5 cm and π/7 rad (∼25°) can be used to properly capture the scatter distribution, with reduced sampling possible depending on the imaging scenario. Using a low-pass Butterworth filter, tuned with the SFW values, to denoise the scatter projection data generated from MC simulations using 10{sup 6} photons resulted in an error reduction of greater than 85% for the estimating scatter in single and multiple projections. Analysis showed that the use of a compensator helped reduce the error in estimating the scatter distribution from limited photon simulations by more than 37% when compared to the case without a compensator for the head and pelvis phantoms. Reconstructions of simulated head phantom projections corrected by the filtered and interpolated scatter estimates showed improvements in overall image quality.Conclusions: The spatial frequency content of the scatter distribution in CBCT is found to be contained within the low frequency domain. The frequency content is modulated both by object and imaging parameters (ADD and compensator). The low-frequency nature of the scatter distribution allows for a limited set of sine and cosine basis functions to be used to accurately represent the scatter signal in the presence of noise and reduced data sampling decreasing MC based scatter estimation time. Compensator induced modulation of the scatter distribution reduces the frequency content and improves the fitting results.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2021

Learning an Algebriac Multrigrid Interpolation Operator Using a Modified GraphNet Architecture

This work, building on previous efforts, develops a suite of new graph neural network machine learning architectures that generate data-driven prolongators for use in Algebraic Multigrid (AMG). Algebraic Multigrid is a powerful and common technique for solving large, sparse linear systems. Its effectiveness is problem dependent and heavily depends on the choice of the prolongation operator, which interpolates the coarse mesh results onto a finer mesh. Previous work has used recent developments in graph neural networks to learn a prolongation operator from a given coefficient matrix. In this paper, we expand on previous work by exploring architectural enhancements of graph neural networks. A new method for generating a training set is developed which more closely aligns to the test set. Asymptotic error reduction factors are compared on a test suite of 3-dimensional Poisson problems with varying degrees of element stretching. Results show modest improvements in asymptotic error factor over both commonly chosen baselines and learning methods from previous work.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Quantitative estimation of localization errors of 3d transition metal pseudopotentials in diffusion Monte Carlo

The necessarily approximate evaluation of non-local pseudopotentials in diffusion Monte Carlo (DMC) introduces localization errors. In this paper, we estimate these errors for two families of non-local pseudopotentials for the first-row transition metal atoms Sc–Zn using an extrapolation scheme and multideterminant wavefunctions. Sensitivities of the error in the DMC energies to the Jastrow factor are used to estimate the quality of two sets of pseudopotentials with respect to locality error reduction. The locality approximation and T-moves scheme are also compared for accuracy of total energies. After estimating the removal of the locality and T-moves errors, we present the range of fixed-node energies between a single determinant description and a full valence multideterminant complete active space expansion. The results for these pseudopotentials agree with previous findings that the locality approximation is less sensitive to changes in the Jastrow than T-moves yielding more accurate total energies, however not necessarily more accurate energy differences. For both the locality approximation and T-moves, we find decreasing Jastrow sensitivity moving left to right across the series Sc–Zn. The recently generated pseudopotentials of Krogel et al. reduce the magnitude of the locality error compared with the pseudopotentials of Burkatzki et al. by an average estimated 40% using the locality approximation. The estimated locality error is equivalent for both sets of pseudopotentials when T-moves is used. Finally, for the Sc–Zn atomic series with these pseudopotentials, and using up to three-body Jastrow factors, our results suggest that the fixed-node error is dominant over the locality error when a single determinant is used.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

A Comparative Study of Machine Learning Algorithms for Industry-Specific Freight Generation Model

According to Bureau of Transportation Statistics, the U.S. transportation system handled 14,329 million ton-miles of freight per day in 2020. Understanding the generation of these freight shipments is crucial for transportation researchers, planners, and policymakers to design and plan for a more efficient and connected freight transportation system. Traditionally, the freight generation modeling has been based on Ordinary Least Square (OLS) regression, although more advanced Machine Learning (ML) algorithms have been evaluated and proven to have excellent performance in various transportation applications in recent years. Furthermore, one modeling approach applied for one industry might not always be applicable for another as their freight generation logics can be quite different. The objective of this study is to apply and evaluate alternative ML algorithms in the estimation of freight generation for each of 45 industry types. Seven alternative ML algorithms, along with the base OLS regression, were evaluated and compared. In addition, the study considered different combinations of variables in both the original and logarithmic form as well as hyperparameters of those ML algorithms in the model selection for each industry type. The results showed statistically significant improvements in the root mean square error reduction by the alternative ML algorithms over the OLS for over 80% of cases. The study suggests utilizing the alternative ML algorithms can reduce the root mean square error by about 30%, depending on industry types.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1988

Grammians and model reduction in limited time and frequency intervals

In this paper the controllability and observability grammians in limited time and frequency intervals are studied, and used for model reduction. In balanced and modal coordinates a near-optimal reduction procedure is developed, yielding the reduction error (norm of the difference between the output of the original system and the reduced model) almost minimal. Several examples are given to illustrate the concept for model reduction of continuous- and discrete-time systems, stable and unstable systems, in limited tim or/and frequency interval. Finally, the model reduction of a flexible truss structure is presented.

Gawronski, Wodek↗
DOE OSTI2012

Quality Assurance Analysis of a Large Multicenter Practice: Does Increased Complexity of Intensity-Modulated Radiotherapy Lead to Increased Error Frequency?

Purpose: Error reduction is an important concern in clinical medicine. Intensity-modulated radiotherapy (IMRT) is an important advancement in radiation oncology that increases the complexity of treatment, potentially increasing the error risk. We studied the frequency and severity of errors in a large multicenter practice to ascertain the impact of quality improvement interventions over time, IMRT, and type of practice. Methods and Materials: We analyzed prospective data from three academic and 16 community practice sites with 24,775 courses of radiotherapy (9,210 IMRT courses and 15,565 non-IMRT) between January 2006 and December 2009. All IMRT treatment was performed using one centralized dose planning center for all sites. Results: We prospectively identified various errors or potential errors in 0.14 % vs. 0.40 % of the IMRT vs. non-IMRT courses (13/9,210 vs. 62/15,565, p = 0.0004) and excluding potential errors: 0.03 % for IMRT vs. 0.21% for non-IMRT. We developed the Clinical Radiotherapy Error Severity Scale (CRESS) to classify error severity from 1 to 10, with 1 to 3 for potential or completely correctable errors, 4 to 5 for dose variations <5%, and 6 to 10 for dose variations >5%. Multivariate analyses of CRESS values, severity >4, and any error (including potential) correlated significantly reduced errors with IMRT (p = 0.0001-0.0024) but found no significant difference between the academic and community practice sites and no change in error frequency over time despite implementation of 39 system-wide policy changes by the centralized quality improvement committee. Conclusions: Despite the increase in complexity with IMRT compared with conventional radiotherapy, it can be delivered with reduced error frequency.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2014

Using an external surrogate for predictor model training in real-time motion management of lung tumors

Purpose: Precise prediction of respiratory motion is a prerequisite for real-time motion compensation techniques such as beam, dynamic couch, or dynamic multileaf collimator tracking. Collection of tumor motion data to train the prediction model is required for most algorithms. To avoid exposure of patients to additional dose from imaging during this procedure, the feasibility of training a linear respiratory motion prediction model with an external surrogate signal is investigated and its performance benchmarked against training the model with tumor positions directly. Methods: The authors implement a lung tumor motion prediction algorithm based on linear ridge regression that is suitable to overcome system latencies up to about 300 ms. Its performance is investigated on a data set of 91 patient breathing trajectories recorded from fiducial marker tracking during radiotherapy delivery to the lung of ten patients. The expected 3D geometric error is quantified as a function of predictor lookahead time, signal sampling frequency and history vector length. Additionally, adaptive model retraining is evaluated, i.e., repeatedly updating the prediction model after initial training. Training length for this is gradually increased with incoming (internal) data availability. To assess practical feasibility model calculation times as well as various minimum data lengths for retraining are evaluated. Relative performance of model training with external surrogate motion data versus tumor motion data is evaluated. However, an internal–external motion correlation model is not utilized, i.e., prediction is solely driven by internal motion in both cases. Results: Similar prediction performance was achieved for training the model with external surrogate data versus internal (tumor motion) data. Adaptive model retraining can substantially boost performance in the case of external surrogate training while it has little impact for training with internal motion data. A minimum adaptive retraining data length of 8 s and history vector length of 3 s achieve maximal performance. Sampling frequency appears to have little impact on performance confirming previously published work. By using the linear predictor, a relative geometric 3D error reduction of about 50% was achieved (using adaptive retraining, a history vector length of 3 s and with results averaged over all investigated lookahead times and signal sampling frequencies). The absolute mean error could be reduced from (2.0 ± 1.6) mm when using no prediction at all to (0.9 ± 0.8) mm and (1.0 ± 0.9) mm when using the predictor trained with internal tumor motion training data and external surrogate motion training data, respectively (for a typical lookahead time of 250 ms and sampling frequency of 15 Hz). Conclusions: A linear prediction model can reduce latency induced tracking errors by an average of about 50% in real-time image guided radiotherapy systems with system latencies of up to 300 ms. Training a linear model for lung tumor motion prediction with an external surrogate signal alone is feasible and results in similar performance as training with (internal) tumor motion. Particularly for scenarios where motion data are extracted from fluoroscopic imaging with ionizing radiation, this may alleviate the need for additional imaging dose during the collection of model training data.

60 APPLIED LIFE SCIENCES↗
NASA NTRS2011

ASTRO-H Soft X-Ray Telescope (SXT)

ASTRO-H is an astrophysics satellite dedicated for X-ray spectroscopic study non-dispersively and to carry out survey complementally, which will be borne out of US-Japanese collaborative effort. Among the onboard instruments there are four conically approximated Wolter-I X-ray mirrors, among which two of them are soft X-ray mirrors\ of which the energy range is from a few hundred eV to 15 keY, currently being fabricated in the X-ray Optics Lab at Goddard Space Flight Center. The focal point instruments will be a calorimeter (SXS) and a CCD camera (SXI), respectively. The reflectors of the mirror are made of heat-formed aluminum substrate of the thickness gauged of 152 micron, 229 micron, and 305 micron of the alloy 5052 H-19, followed by epoxy replication on gold-sputtered smooth Pyrex cylindrical mandrels to acquire the X-ray reflective surface. The epoxy layer is 10 micron nominal and surface gold layer of 0.2 micron. Improvements on angular response over the Astro-El/Suzaku mirrors come from error reduction on the figure, the roundness, and the grazing angle/radius mismatching of the reflecting surface, and tighter specs and mechanical strength on supporting structure to reduce the reflector positioning and the assembly errors. In this paper, we report the results of calibration of the engineering model of SXT (EM), and project the quality of the flight mirrors.

Soong, Yang↗
NASA NTRS2013

Calibration of the Soft X-ray Telescopes (SXT) Onboard the ASTRO-H Satellite

ASTRO-H is an astrophysics satellite dedicated for non-dispersive X-ray spectroscopic study on selective celestial X-ray sources. Among the onboard instruments there are four Wolter-I X-ray mirrors of their reflectors' figure in conical approximation. Two of the four are soft X-ray mirrors, of which the energy range is from a few hundred eV to 15 keV. The focal point instruments will be a calorimeter (SXS) and a CCD camera (SXI), respectively. The mirrors were in quadrant configuration with photons being reflected consecutively in the primary and secondary stage before landing on the focal plane of 5.6 m away from the interface between the two stages. The reflectors of the mirror are made of heat-formed aluminum substrate of the thickness gauged of 152 m, 229 m, and 305 m of the alloy 5052 H-19, followed by epoxy replication on gold-sputtered smooth Pyrex cylindrical mandrels to acquire the X-ray reflective surface. The epoxy layer is 10 m nominal and surface gold layer of 0.2 m. Improvements on angular response over its predecessors, e.g. Astro-E1/Suzaku mirrors, come from error reduction on the figure, the roundness, and the grazing angle/radius mismatching of the reflecting surface, and tighter specs and mechanical strength on supporting structure to reduce the reflector positioning and the assembly errors. Each soft x-ray telescope (SXT), FM1 or FM2, were integrated from four independent quadrants of mirrors. The stray-light baffles, in quadrant configuration, were mounted onto the integrated mirror. Thermal control units were attached to the perimeter of the integrated mirror to keep the mirror within operating temperature in space. The completed instrument went through a series of optical alignment, thus made the quadrant images confocal and their optical axes in parallel to achieve highest throughput possible. Environmental tests were carried out, and optical quality of the telescopes has been confirmed. The optical and x-ray calibrations also include: angular resolution, effective area in the energy range of ~ 0.4 - 12keV, off-axis response, etc. Some of those are being carried out by our counterpart at JAXA/ISAS, Japan. We report the calibration results of the FM1 and FM2 that were obtained at Goddard Space Flight Center.

ASTRO-H Satellite↗
DOE OSTI2016

Super-resolution for scanning light stimulation systems

Super-resolution (SR) is a technique used in digital image processing to overcome the resolution limitation of imaging systems. In this process, a single high resolution image is reconstructed from multiple low resolution images. SR is commonly used for CCD and CMOS (Complementary Metal-Oxide-Semiconductor) sensor images, as well as for medical applications, e.g., magnetic resonance imaging. Here, we demonstrate that super-resolution can be applied with scanning light stimulation (LS) systems, which are common to obtain space-resolved electro-optical parameters of a sample. For our purposes, the Projection Onto Convex Sets (POCS) was chosen and modified to suit the needs of LS systems. To demonstrate the SR adaption, an Optical Beam Induced Current (OBIC) LS system was used. The POCS algorithm was optimized by means of OBIC short circuit current measurements on a multicrystalline solar cell, resulting in a mean square error reduction of up to 61% and improved image quality.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2026

Quantum-classical embedding via ghost Gutzwiller approximation for enhanced simulations of correlated electron systems

Simulating correlated materials on present-day quantum hardware remains challenging due to limited quantum resources. Quantum embedding methods offer a promising route by reducing computational complexity through the mapping of bulk systems onto effective impurity models, allowing more feasible simulations on pre- and early-fault-tolerant quantum devices. Here, this work develops a quantum-classical embedding framework based on the ghost Gutzwiller approximation to enable quantum-enhanced simulations of ground-state properties and spectral functions of correlated electron systems. Circuit complexity is analyzed using an adaptive variational quantum algorithm on a statevector simulator, applied to the infinite-dimensional Hubbard model with increasing ghost mode numbers from 3 to 5, resulting in circuit depths growing from 16 to 104. Noise effects are examined using a realistic error model, revealing significant impact on the spectral weight of the Hubbard bands. To mitigate these effects, the Iceberg quantum error detection code is employed, achieving up to 40% error reduction in simulations. Finally, the accuracy of the density matrix estimation and the derived spectral function is benchmarked on IBM and Quantinuum quantum hardware, featuring distinct qubit-connectivity and employing multiple levels of error mitigation techniques.

Chen, I-Chi [Ames Laboratory (AMES), Ames, IA (Uni↗
DOE OSTI2025

An efficient hybrid downscaling framework to estimate high-resolution river hydrodynamics

Flow depth and velocity are the most important hydrodynamic variables that govern various river functions, including water resources, navigation, sediment transport, and biogeochemical cycling. Existing high-resolution flow depth simulations rely on either computationally expensive river hydrodynamic models (RHMs) or data-driven models with formidable training costs, whereas data-driven modeling of flow velocity has rarely been explored. Here, using the hybrid Low-fidelity, Spatial analysis, and Gaussian process learning (LSG) model, we developed a downscaling approach to construct high-resolution flow depth and velocity from a two-dimensional (2-D) RHM simulation at coarse resolution. The LSG models were trained and tested in an urban watershed in Houston using two different hurricane-driven flood events. The high-resolution (as fine as 30 m resolution) and low-resolution (mostly 1000 m resolution) meshes include 664 724 and 14 536 grid cells, respectively. The results showed that through downscaling, the simulation errors were reduced to less than one-fourth and one-third of the errors of the low-resolution 2-D RHM for flow depth and velocity, respectively. Our analysis further revealed that the dominant uncertainty sources of the downscaled hydrodynamics are different, with flow velocity dominated by the dimensionality reduction error, which we reduced by using a regionalized training procedure. The downscaling approach achieves an 84-fold acceleration in computational time compared to the high-resolution 2-D RHM, making high-fidelity ensemble flood modeling feasible. More importantly, the developed method provides an opportunity to couple large-scale hydrodynamical processes with local physical, chemical, and biological processes in river models.

Tan, Zeli [Pacific Northwest National Laboratory (↗