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DOE OSTI2025

CV4Quantum: Reducing the Sampling Overhead in Probabilistic Error Cancellation Using Control Variates

Quasiprobabilistic decompositions (QPDs) play a key role in maximizing the utility of near-term quantum hardware. For example, Probabilistic Error Cancellation (PEC) (an error mitigation technique) and circuit cutting (which enables large quantum computations to be performed on quantum hardware with a limited number of qubits) both involve QPDs. Computations based on QPDs typically incur large sampling overheads that grow exponentially with the number of error-terms mitigated or number of circuit-cuts employed, limiting their practical feasibility. In this work, we adapt the control variates variance reduction technique from the statistics literature in order to reduce the sampling overhead in QPD-based computations. We demonstrate our method using simulation experiments that mimic a realistic PEC scenario. In our experiments, we observed a more than 50% reduction in the number of samples needed to achieve a given precision, in more than 50% of the PEC-based estimations performed in the study when using our approach. We discuss how future research on constructing good control variates can lead to even stronger sampling overhead reduction.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2023

PyFLEXTRKR: a flexible feature tracking Python software for convective cloud analysis

Abstract. This paper describes the new open-source framework PyFLEXTRKR (Python FLEXible object TRacKeR), a flexible atmospheric feature tracking software package with specific capabilities to track convective clouds from a variety of observations and model simulations. This software can track any atmospheric 2D objects and handle merging and splitting explicitly. The package has a collection of multi-object identification algorithms, scalable parallelization options, and has been optimized for large datasets including global high-resolution data. We demonstrate applications of PyFLEXTRKR on tracking individual deep convective cells and mesoscale convective systems from observations and model simulations ranging from large-eddy resolving (∼100s m) to mesoscale (∼10s km) resolutions. Visualization, post-processing, and statistical analysis tools are included in the package. New Lagrangian analyses of convective clouds produced by PyFLEXTRKR applicable to a wide range of datasets and scales facilitate advanced model evaluation and development efforts as well as scientific discovery.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2026

Measuring quasiparticle dynamics for particle impact reconstruction in a superconducting qubit chip

Quasiparticle poisoning following particle impacts poses a significant challenge to the development of fault-tolerant superconducting quantum computers, as a sudden excess of quasiparticles can simultaneously degrade the coherence of multiple qubits across large device arrays. In this work, we present a statistical analysis that models the time evolution of radiation-induced qubit energy relaxation through quasiparticle density dynamics. This study provides insight into quasiparticle loss processes by distinguishing between recombination and trapping decay channels and assessing their respective impact on qubit performance. We precisely measure quasiparticle recombination in multiple transmon qubits and uncover an unexpected dependence of qubit relaxation dynamics on deposited energy. By linking correlated relaxation events across qubits to ballistic phonon propagation, we introduce a statistical localization approach to extract the energy deposited in the substrate, which is in good agreement with Monte Carlo simulation. This work establishes the quantitative framework for using an arbitrary subset of superconducting transmon qubits in a QPU as energy-resolving witness particle detectors.

Celi, E. [Northwestern U.]↗

DOE OSTI2020

Developing Metrics to Evaluate the Skill and Credibility of Downscaling

In this project, our overarching goal was to evaluate the skill and credibility of statistical and dynamical downscaling techniques for reconstructing the historical climate record and projecting future climate change. This report summarizes our approach and accomplishments. In the first year of the project, the priority was to generate new data sets. For Year 2, the overall goal was to focus comparisons during the historical period and for a subset of variables, especially temperature and precipitation. In Year 3 and beyond, the focus was mainly on comparisons and metrics for future climate change simulations. To quantify the uncertainty associated with gridded dataset choice, the UCLA group compared eight gridded temperature datasets, examining climatologies, variability, and trends. The Scripps group completed statistical downscaling of NARR with the LOCA method, and UCLA and Scripps collaborated on a comparison of historical and end-of-century temperature and precipitation patterns over California from WRF, LOCA-WRF, and LOCA-Livneh. In addition to downscaling temperature and precipitation, the Scripps group has spent considerable time working on near-surface wind and humidity downscaling. The Santa Clara group assembled the Variable Infiltration Capacity (VIC) for nine snow-dominated river basins draining the western slopes of the Sierra Nevada range and assessed the role of snow albedo feedback in their VIC simulations. The results will help inform future downscaling studies.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Developing Metrics to Evaluate the Skill and Credibility of Downscaling (Final Report)

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

SOC Microstructural Property Estimator

This pre-trained ML model is a tool that uses basic compositional parameters for porous solid oxide cell (SOC) electrodes - the phase fractions and mean particle/pore diameters – as inputs and uses them to estimate additional electrochemical performance parameters: active (i.e., connected) TPB density, all tortuosity factors, and phase pair specific interfacial areas. The electrode is assumed to be composed of two solid phases and a pore phase. The property calculations are performed using neural network regression models trained on a large bank of synthetic electrode microstructural data that NETL has generated using the program DREAM3D (that bank is also hosted on EDX: https://edx.netl.doe.gov/dataset/soc-synthetic-microstructure-bank). This means the generated parameters are based on training from actual measured properties from 3D microstructures, not estimated from geometric simplifications. This tool was developed and is intended to replace percolation theory calculations in models that use hypothetical electrode properties. An example use case would be running SOC performance simulations across a parametric sweep of electrode designs (e.g., varying phase fractions and particle sizes) and assessing how it impacts the electrochemical performance of the SOC. Within the parameter space of the training data (statistics of that parameter space is provided in the readme file), this model achieves sub-5% mean absolute percent errors, an order of magnitude less error than percolation theory across the same parameter space. However, be aware that this tool was developed with parametric simulations in mind, and users are encouraged to assess accuracy for their own specific use case rather than taking accuracy metrics at face value. More info, including a usage guide, is in the included readme file. This tool should be cited with the DOI number provided.

Electrode Microstructure↗

DOE OSTI2026

Image Distinguishability Analysis Testing Through Principal Components and Its Application to Hot Spot Scale Invariance

Hot spots are spatial regions of intense energy localization that govern initiation of secondary high explosives. Studies that characterize or compare simulated hot spots are frequently either qualitatively descriptive or resort to quantitative distribution functions that neglect stochastic variations and spatial correlations—effects that are also neglected in common comparison tests like the Kolmogorov–Smirnov test. To this end, we develop an image distinguishability analysis (IDA) test based on principal component (PC) analysis that makes pixel-by-pixel comparisons between small, for example, O(<10), image data sets. The IDA test makes comparisons through a generalized distance metric in the PC space and a test statistic that is derived to calculate mathematical equation-values. Here, we derive a statistical distribution and criticality criterion to determine whether images are distinguishable from established baselines. We apply the IDA test on images generated from molecular dynamics simulations of hot spots from pore collapse in TATB to assess scale invariance in the complex patterns of hot spots that form in a representative high explosive crystal. The IDA test shows that TATB hot spot spatial temperature fields and their derived temperature histograms exhibit scale-invariant features over specific intervals of shock orientation, strength, and initial pore diameter. However, the IDA test also shows that qualitatively different conclusions regarding invariance can be reached depending on whether the hot spot is treated as a spatially correlated field as opposed to a distribution function that lacks spatial information.

organic↗

DOE OSTI2025

Finding Nuclear Clusters in the Short-Baseline Near Detector

Production of nuclear clusters such as deuterons, tritons, helions and alpha particles has only recently been simulated for neutrino-nucleus interactions, and has not yet been measured in neutrino experiments. The Short-Baseline Near Detector (SBND) is the first Liquid Argon Time Projection Chamber (LArTPC) with high enough resolution and a large enough neutrino flux to accurately measure the cross-section for the production of heavier-than-proton fragments in neutrino interactions. SBND is a 112-ton LArTPC, and lies 110 m downstream from the Booster Neutrino Beam target, where it has already collected the world's largest dataset of neutrino-argon interactions. In these processes, the intranuclear cascade and nuclear de-excitation stages can both produce nuclear clusters. With LArTPC technology's excellent reconstruction capabilities and SBND's unprecedented neutrino statistics, a measurement of these nuclear clusters could distinguish between nuclear models and improve neutrino energy reconstruction. This poster presents the status of simulation, reconstruction, and prospects for a measurement of nuclear clusters in SBND.

Beever, Anna [Sheffield U.] (ORCID:000900069339924↗

DOE OSTI2024

Transformational Regional-Scale Earthquake Simulations with the DOE EarthQuake SIMulation Exascale Framework

Earthquakes present worldwide risk to economic and human safety. The 2023 earthquakes in Turkiye provided a reminder of the potential for catastrophic consequences with 50,700 deaths and 15.7 million people affected. The ability to predict ground motions and infrastructure damage for earthquakes continues to be a challenging problem for scientists and engineers. Until now, estimates of ground motions have been performed empirically by looking at sparse data from past earthquakes. This approach can provide statistical information on intensity amplitudes but cannot inform site-specific ground motions essential to developing the most effective resilience. Interest has grown in large-scale computational models to simulate earthquakes at regional scale. The U.S. Department of Energy EarthQuake SIMulation (EQSIM) framework was developed for regional-scale earthquake simulations at unprecedented fidelity, taking advantage of emerging GPU-accelerated systems. This article describes the EQSIM workflow and demonstrates regional-scale simulations with the new computational capability available to scientists in their quest to mitigate future disasters.

58 GEOSCIENCES↗

DOE OSTI2020

A Baseline for Global Weather and Climate Simulations at 1 km Resolution

In an attempt to advance the understanding of the Earth's weather and climate by representing deep convection explicitly, we present a global, four-month simulation (November 2018 to February 2019) with ECMWF's hydrostatic Integrated Forecasting System (IFS) at an average grid spacing of 1.4 km. The impact of explicitly simulating deep convection on the atmospheric circulation and its variability is assessed by comparing the 1.4 km simulation to the equivalent well-tested and calibrated global simulations at 9 km grid spacing with and without parametrized deep convection. The explicit simulation of deep convection at 1.4 km results in a realistic large-scale circulation, better representation of convective storm activity, and stronger convective gravity wave activity when compared to the 9 km simulation with parametrized deep convection. Comparison of the 1.4 km simulation to the 9 km simulation without parametrized deep convection shows that switching off deep convection parametrization at a too coarse resolution (i.e., 9 km) generates too strong convective gravity waves. Based on the limited statistics available, improvements to the Madden-Julian Oscillation or tropical precipitation are not observed at 1.4 km, suggesting that other Earth system model components and/or their interaction are important for an accurate representation of these processes and may well need adjusting at deep convection resolving resolutions. Overall, the good agreement of the 1.4 km simulation with the 9 km simulation with parametrized deep convection is remarkable, despite one of the most fundamental parametrizations being turned off at 1.4 km resolution and despite no adjustments being made to the remaining parametrizations.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Many-Body Level Statistics of Single-Particle Quantum Chaos

We consider a noninteracting many-fermion system populating levels of a unitary random matrix ensemble (equivalent to the q = 2 complex Sachdev-Ye-Kitaev model)—a generic model of single-particle quantum chaos. We study the corresponding many-particle level statistics by calculating the spectral form factor analytically using algebraic methods of random matrix theory, and match it with an exact numerical simulation. Despite the integrability of the theory, the many-body spectral rigidity is found to have a surprisingly rich landscape. In particular, we find a residual repulsion of distant many-body levels stemming from single-particle chaos, together with islands of level attraction. These results are encoded in an exponential ramp in the spectral form factor, which we show to be a universal feature of nonergodic many-fermion systems embedded in a chaotic medium.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2026

DESI DR2 Reference Mocks: Clustering results from UCHUU ELGs and QSOs

High-redshift galaxy clustering provides a powerful probe of the growth of structure, testing models of dark matter, dark energy, and galaxy formation during the epoch when the Universe was rapidly evolving. Emission line galaxies (ELGs) and quasars (QSOs) are used as tracers of dark matter by the Dark Energy Spectroscopic Instrument (DESI) to probe this redshift regime. We present results from ELG and QSO mock catalogs created from the Uchuu N-body simulation and tuned to DESI Data Release 2 (DR2) clustering. Employing a modified subhalo abundance matching (SHAM) technique, we populate Uchuu halos and subhalos with QSOs between 0.8 < z < 2.1. For ELGs, we modify this method to select satellite galaxies with low velocities relative to their associated central halos, and populate a separate set of Uchuu halos and subhalos with ELGs between 0.8 < z < 1.6. In this paper, we reproduce the redshift evolution of number density and clustering statistics across the fitted range of scales. We also measure the large-scale clustering bias of both the data and mock samples. These results improve simulated lightcone construction from cosmological models and enhance our understanding of the galaxy-halo connection.

Vaisakh, R. [Southern Methodist U.] (ORCID:0009000↗

DOE OSTI2021

Investigation of turbulent inflow specification in Euler–Lagrange simulations of mid-field spray

The process of atomization of a liquid jet by a parallel high-speed gas stream results in a spray, whose downstream development is of considerable interest to several applications. The round jet spray can be spatially divided into (i) a near-field (near-nozzle) region of liquid atomization and (ii) a downstream mid-field region of fully-dispersed droplets. In order to accurately model mid-field droplet dispersion, this work aims at developing a rigorous and robust injection model for Euler–Lagrange spray simulations. Results from experiments are used to obtain the relevant droplet number density, size distribution, and mean and standard deviation velocity distributions of the injection model, systematically in a step-by-step process. Two-phase large eddy simulations are performed by stochastically generating the Lagrangian droplets at the inlet of the mid-field region. Number flux, diameter distribution, mean velocity, and other time-averaged statistics at several downstream locations are shown to agree well with the corresponding experimental data.

42 ENGINEERING↗

DOE OSTI2026

Statistical inference of anomalous thermal transport with uncertainty quantification for interpretive 2D SOL models

The critical task of inferring anomalous cross-field transport coefficients is addressed in simulations of boundary plasmas with fluid models. A workflow for parameter inference in the UEDGE fluid code is developed using Bayesian optimization with parallelized sampling and integrated uncertainty quantification. In this workflow, transport coefficients are inferred by maximizing their posterior probability distribution, which is generally multidimensional and non-Gaussian. Uncertainty quantification is integrated throughout the optimization within the Bayesian framework that combines diagnostic uncertainties and model limitations. As a concrete example, we infer the anomalous electron thermal diffusivity $\chi_\perp$ from an interpretive 2D model describing electron heat transport in the conduction-limited region with radiative power loss. The workflow is first benchmarked against synthetic data and then tested on H-, L-, and I-mode discharges to match their midplane temperature and divertor heat flux profiles. We demonstrate that the workflow efficiently infers diffusivity and its associated uncertainty, generating 2D profiles that match 1D measurements. Future efforts will focus on incorporating more complicated fluid models and analyzing transport coefficients inferred from a large database of experimental results.

Bayesian optimization↗

DOE OSTI2020

Prediction of the Al-rich part of the Al-Cu phase diagram using cluster expansion and statistical mechanics

In this work, the thermodynamic properties of α-Al and other phases (GP zones, θ'', θ' and θ) in the Al-rich part of the Al-Cu system have been obtained by means of the cluster expansion formalism in combination with statistical mechanics. This information was used to build the Al-rich part of the Al-Cu phase-diagram taking into account vibrational entropic contributions for θ', as those of the other phases were negligible. The simulation predictions of the phase boundaries between α-Al and either θ'', θ' or θ phases as a function of temperature are in good agreement with experimental data and extend the phase boundaries to a wider temperature range. The DFT calculations reveal the presence of a number of metastable Guinier-Preston-zone type configurations that may coexist with α-Al and θ'' at low temperatures. They also demonstrate that θ' is the stable phase below 550K but it is replaced by θ above this temperature due to the vibrational entropic contribution to the Gibbs energy of θ'. This work shows how the combination of cluster expansion and statistical mechanics can be used to expand our knowledge of the phase diagram of metallic alloys and to provide Gibbs free energies of different phases that can be used as input in mesoscale simulations of precipitation.

36 MATERIALS SCIENCE↗

DOE OSTI2023

(U) A General-Purpose Code for Correlated Sampling Using Batch Statistics with MCNP6 for Fixed-Source Problems

Correlated sampling can be used to reduce the uncertainty of a difference of tallies by taking advantage of the negative covariance term in the sandwich formula. Booth first showed how correlated sampling can be applied with batch statistics using MCNP’s tally fluctuation chart (TFC) to reduce the uncertainty of a difference of tallies in fixed-source problems. Booth presented a problem in which a 1273% uncertainty in a difference was reduced to 8% by accounting for correlations. Researchers He and Su recently studied correlated sampling using the TFC in MCNP version 5. They determined that the code did not print enough digits in the TFC tally means for accurate batch statistics in some cases. After modifying the source code, they concluded that “correlated sampling can yield a standard deviation of about one magnitude smaller than that predicted by the direct, un-correlated simulation when the changes in system response are small (say about 1%), which is equivalent to saving in CPU time by a factor of 100. Such saving [sic] becomes less significant as the change in system response becomes larger.” He and Su provided the formulas needed to apply batch statistics to compute the correlated uncertainty of a difference of tallies. In this report, we follow up on their work by providing the formulas needed to apply batch statistics to compute the correlated uncertainty of a ratio of tallies and of a difference of two tallies divided by a third tally. We extend these formulas to differences and ratios of ratios. These formulas are applied to reduce the uncertainty associated with calculating a relative sensitivity. He and Su did not investigate the accuracy of their correlated sampling uncertainty estimates. We use their test problems and evaluate the accuracy of the uncertainty estimates by comparing with results obtained from random sampling, and, in simple cases, with theoretical values of the “exact” uncertainties. We find that the uncertainties obtained from batch statistics are accurate as long as at least 100 batches are used. We present a new computer code, COSUBS (COrrelated Sampling Using Batch Statistics), that reads MCNP6 TFCs and applies correlated sampling using batch statistics for the tally combinations that the user specifies. COSUBS is a very general tool that compares all TFCs for a base case and one or two perturbed cases. It computes uncertainties for ratios if given only a base case. This report is organized as follows. The equations to apply batch statistics to the difference of random tallies are reviewed in Sec. II. Section III presents the equations for applying batch statistics to a ratio of random tallies; this is useful for computing relative sensitivities using a one-sided finite difference and the relative sensitivity using the differential operator method. Section IV presents the equations for applying batch statistics to a difference of two random tallies divided by a third; this is useful for computing a relative sensitivities using a central difference. Section V presents the equations for applying batch statistics to a difference of two ratios with four random tallies. Section VI presents the equations for applying batch statistics to a one-sided finite difference estimate of the relative sensitivity of a ratio (this uses four random tallies). Section VII presents the equations for applying batch statistics to a central difference estimate of the relative sensitivity of a ratio (this uses six random tallies). Section VIII presents the equations for applying batch statistics to a sum of random tallies. Section IX discusses how to apply batch statistics using MCNP6. Section X presents COSUBS, describing its command-line options and logic. Sections XI through XVI present numerical results for various test problems. Section XVII is a summary and conclusions. Appendix A derives the theoretical Monte Carlo tally variance given certain assumptions; these variances are used to verify the batch statistics for some of the problems. Appendix B lists the MCNP6 input for the unperturbed example problem. Appendix C presents modifications made to MCNP6.3 to support this work.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2026

Near-Real-Time Statistical Analysis and Visualization of Streamflow from a Deep-Learning Rainfall-Runoff Model

Near-real-time (NRT) streamflow data are critical importance for timely water resources management. Here, we developed an open-source tool, FlowStats, for NRT streamflow analysis and visualization in Germany, based on NRT meteorological data from the German Weather Service and simulated streamflow from a long short-term memory neural network (LSTM). The LSTM model achieved very good overall performance, median NSE of 0.80 for the test period across 1,479 catchments. FlowStats provides options for deriving various streamflow statistics, from normal and abnormal streamflow detection to drought and flood analyses. An example analysis from FlowStats revealed widespread below-normal to extreme low-flow conditions across Germany from March to May 2025, which weakened from June to September 2025. Drought analysis for September 2025 highlighted severe to extreme drought conditions in northwestern Germany, while flood classifications indicated that high-flow events occurred in southwestern Germany. FlowStats can be used for various hydrological assessments to support water resources management.

Hydrological modeling↗

DOE OSTI2020

Fluid and gyrokinetic turbulence in open field-line, helical plasmas

Two-fluid Braginskii codes have simulated open-field line turbulence for over a decade, and only recently, it has become possible to study these systems with continuum gyrokinetic codes. This work presents a first-of-its-kind comparison between fluid and (long-wavelength) gyrokinetic models in open field-lines, using the GDB and Gkeyll codes to simulate interchange turbulence in the Helimak device at the University of Texas [T. N. Bernard et al., Phys. Plasmas 26, 042301 (2019)]. Partial agreement is attained in a number of diagnostic channels when the GDB sources and sheath boundary conditions (BCs) are selected carefully, especially the heat-flux BCs that can drastically alter the temperature. The radial profile of the fluctuation levels is qualitatively similar and quantitatively comparable on the low-field side, although statistics such as moments of the probability density function and the high-frequency spectrum show greater differences. This comparison indicates areas for future improvement in both simulations, such as sheath BCs, and improvements in GDB like particle conservation and spatially varying thermal conductivity, in order to achieve better fluid-gyrokinetic agreement and increase fidelity when simulating experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗