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At least 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Dynamical structure factors of warm dense matter from time-dependent orbital-free and mixed-stochastic-deterministic density functional theory

Abstract We present the first calculations of the inelastic part of the dynamical structure factor (DSF) for warm dense matter (WDM) using time-dependent orbital-free density functional theory (TD-OF-DFT) and mixed-stochastic-deterministic (mixed) Kohn Sham TD-DFT (KS TD-DFT). WDM is an intermediate phase of matter found in planetary cores and laser-driven experiments, where the accurate calculation of the DSF is critical for interpreting x-ray Thomson scattering measurements. Traditional TD-DFT methods, while highly accurate, are computationally expensive, motivating the exploration of TD-OF-DFT and mixed TD-KS-DFT as more efficient alternatives. We applied these methods to experimentally measured WDM systems, including solid-density aluminum and beryllium, compressed beryllium, and carbon–hydrogen mixtures. Our results show that TD-OF-DFT requires a dynamical kinetic energy potential in order to qualitatively capture the plasmon response. Additionally, it struggles with capturing bound electron contributions. In contrast, mixed TD-KS-DFT offers greater accuracy in distinguishing bound and free electron effects, aligning well with experimental data, though at a higher computational cost. This study highlights the trade-offs between computational efficiency and accuracy, demonstrating that TD-OF-DFT remains a valuable tool for rapid scans of parameter space, while mixed TD-KS-DFT should be preferred for high-fidelity simulations. Our findings provide insight into the future development of DFT methods for WDM and suggest potential improvements for TD-OF-DFT.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Enabling probabilistic learning on manifolds through double diffusion maps

Here, we present a generative learning framework for probabilistic sampling that extends Probabilistic Learning on Manifolds (PLoM), which is designed to generate statistically consistent realizations of a random vector in a finite-dimensional Euclidean space, informed by a (representative) set of observations. In its original form, PLoM constructs a reduced-order probabilistic model by combining three main components: (a) kernel density estimation to approximate the underlying probability measure, (b) Diffusion Maps to characterize the manifold of the data, and (c) a reduced-order Itô Stochastic Differential Equation (ISDE) to sample from the learned distribution. However, its sampling dynamics are posed in the ambient space and the retained number of reduced coordinates is chosen by projection-reconstruction error. In practice, this often (i) requires more coordinates than the data’s intrinsic dimension to achieve stable sampling and (ii) lacks a smooth, basis-independent lifting back to the data domain; moreover, standard Diffusion Maps emphasize harmonic eigenfunctions and can miss non-harmonic latent structure. We address these limitations by decoupling geometry learning from sampling: a first Diffusion Maps pass identifies non-harmonic coordinates on which we formulate a full-order ISDE directly in the latent space, while Double Diffusion Maps captures multiscale geometric features and Geometric Harmonics (GH) learns a smooth lifting map to the ambient variables that is independent of the particular diffusion basis. This hybrid design preserves the system’s dynamical richness with a compact geometric representation and enables principled out-of-sample inference. The effectiveness and robustness of the proposed method are illustrated through two numerical studies: one based on data generated from two-dimensional Hermite polynomial functions and another based on high-fidelity simulations of a detonation wave in a reactive flow.

Double diffusion maps↗
NASA NTRS1994

Advanced data assimilation in strongly nonlinear dynamical systems

Advanced data assimilation methods are applied to simple but highly nonlinear problems. The dynamical systems studied here are the stochastically forced double well and the Lorenz model. In both systems, linear approximation of the dynamics about the critical points near which regime transitions occur is not always sufficient to track their occurrence or nonoccurrence. Straightforward application of the extended Kalman filter yields mixed results. The ability of the extended Kalman filter to track transitions of the double-well system from one stable critical point to the other depends on the frequency and accuracy of the observations relative to the mean-square amplitude of the stochastic forcing. The ability of the filter to track the chaotic trajectories of the Lorenz model is limited to short times, as is the ability of strong-constraint variational methods. Examples are given to illustrate the difficulties involved, and qualitative explanations for these difficulties are provided. Three generalizations of the extended Kalman filter are described. The first is based on inspection of the innovation sequence, that is, the successive differences between observations and forecasts; it works very well for the double-well problem. The second, an extension to fourth-order moments, yields excellent results for the Lorenz model but will be unwieldy when applied to models with high-dimensional state spaces. A third, more practical method--based on an empirical statistical model derived from a Monte Carlo simulation--is formulated, and shown to work very well. Weak-constraint methods can be made to perform satisfactorily in the context of these simple models, but such methods do not seem to generalize easily to practical models of the atmosphere and ocean. In particular, it is shown that the equations derived in the weak variational formulation are difficult to solve conveniently for large systems.

Miller, Robert N.↗
DOE OSTI2021

Collisionless plasma transport mechanisms in stochastic open magnetic field lines in tokamaks

The collisionless plasma transport in stochastic magnetic fields connecting to wall boundary has been studied to understand the underlying mechanisms of thermal quench physics in tokamak disruption. In this study, we present a comprehensive understanding of the plasma dynamics in three-dimensional stochastic open magnetic field lines, taking into account the consistent coupling of electron and ion dynamics through the ambipolar electric field. The open stochastic field lines act as a 3D magnetic mirror consisting of the magnetic well and hill regions. It was found that the magnetic hill regions play a critical role in enhancing electron thermal transport. When the plasma collapses to the wall, the 3D ambipolar potential arises in the stochastic layer to maintain the quasi-neutrality of the plasma. The E × B vortices induced by the 3D ambipolar potential mix the plasma across stochastic field lines and enhance the radial transport. Particularly, the E × B mixing between the magnetic well and hill regions provides a collisionless detrapping mechanism that plays a major role in the loss of high-energy trapped electrons. As a result, the electron temperature steadily decreases at a rate of about -0.5 keV ms -1 , comparable to the rate observed in thermal quench experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS2017

Evaluation of Galvanic Vestibular Stimulation System

Microgravity exposure results in an adaptive central reinterpretation of information from multiple sensory sources to produce a sensorimotor state appropriate for motor actions in this unique environment, but this new adaptive state is no longer appropriate for the 1-g gravitational environment on Earth. During these gravitational transitions, astronauts experience deficits in both perceptual and motor functions including impaired postural control, disruption in spatial orientation, impaired control of locomotion that include alterations in muscle activation variability, modified lower limb kinematics, alterations in head-trunk coordination as well as reduced dynamic visual acuity. Post-flight changes in postural and locomotor control might have adverse consequences if a rapid egress was required following a long-duration mission, where support personnel may not be available to aid crewmembers. The act of emergency egress includes, but is not limited to standing, walking, climbing a ladder, jumping down, monitoring displays, actuating discrete controls, operating auxiliary equipment, and communicating with Mission Control and recovery teams while maintaining spatial orientation, mobility and postural stability in order to escape safely. The average time to recover impaired postural control and functional mobility to preflight levels of performance has been shown to be approximately two weeks after long-duration spaceflight. The postflight alterations are due in part to central reinterpretation of vestibular information caused by exposure to microgravity. In this study we will use a commonly used technique of transcutaneous electrical stimulation applied across the vestibular end organs (galvanic vestibular stimulation, GVS) to disrupt vestibular function as a simulation of post-flight disturbances. The goal of this project is an engineering human-in-the-loop evaluation of a device that can degrade performance of functional tasks (e.g. to maintain upright balance) similar to what astronauts experience during transitions to new gravitational environments. Stochastic electrical stimulation can be applied to the vestibular system through electrodes placed over the mastoid process behind the ears in the binaural configuration resulting in stimulation in the mediolateral (side-to-side) plane. An additional electrode can be placed over the bony landmark of the tip of the c7 spinous process for the double monaural configuration, which will cause stimulation in the anteroposterior (forward-backward) plane. A portable constant current bipolar stimulator with subject isolation was designed and built to deliver the stimulus. The unit is powered using a 3.7 V battery pack and designed to produce currents up to 5 mA. The stimulator, controlled by a Raspberry Pi 3 computer, offers several stimulus signal generation options including a standalone mode, which uses onboard signal files stored on the flash memory card. Stochastic stimulation signals will be generated in 0-30 Hz frequency bandwidth. Stimulation amplitude can be increased incrementally to a maximum amplitude of 5.0 mA (e.g., 0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0, 3.5, 4.0, 4.5, 5.0 mA). In control trials, subjects will be experiencing vestibular stimulation with 0-mA current applied through the electrodes. The system will be evaluated at various levels of stimulation and in both the binaural and double monaural electrode configurations. One of the objectives is to identify stimulation levels producing effects most comparable to the post-flight disturbances. This is a pilot study that will set the stage for a larger, more comprehensive study that will investigate wider aspects of post-flight sensorimotor dysfunction and set sensorimotor standards for crew health.

Kofman, I. S.↗
NASA NTRS2006

Exploring the Connection Between Sampling Problems in Bayesian Inference and Statistical Mechanics

The Bayesian and statistical mechanical communities often share the same objective in their work - estimating and integrating probability distribution functions (pdfs) describing stochastic systems, models or processes. Frequently, these pdfs are complex functions of random variables exhibiting multiple, well separated local minima. Conventional strategies for sampling such pdfs are inefficient, sometimes leading to an apparent non-ergodic behavior. Several recently developed techniques for handling this problem have been successfully applied in statistical mechanics. In the multicanonical and Wang-Landau Monte Carlo (MC) methods, the correct pdfs are recovered from uniform sampling of the parameter space by iteratively establishing proper weighting factors connecting these distributions. Trivial generalizations allow for sampling from any chosen pdf. The closely related transition matrix method relies on estimating transition probabilities between different states. All these methods proved to generate estimates of pdfs with high statistical accuracy. In another MC technique, parallel tempering, several random walks, each corresponding to a different value of a parameter (e.g. "temperature"), are generated and occasionally exchanged using the Metropolis criterion. This method can be considered as a statistically correct version of simulated annealing. An alternative approach is to represent the set of independent variables as a Hamiltonian system. Considerab!e progress has been made in understanding how to ensure that the system obeys the equipartition theorem or, equivalently, that coupling between the variables is correctly described. Then a host of techniques developed for dynamical systems can be used. Among them, probably the most powerful is the Adaptive Biasing Force method, in which thermodynamic integration and biased sampling are combined to yield very efficient estimates of pdfs. The third class of methods deals with transitions between states described by rate constants. These problems are isomorphic with chemical kinetics problems. Recently, several efficient techniques for this purpose have been developed based on the approach originally proposed by Gillespie. Although the utility of the techniques mentioned above for Bayesian problems has not been determined, further research along these lines is warranted

Pohorille, Andrew↗
NASA NTRS2011

NASA Tech Briefs, July 2011

Topics covered include: 1) Collaborative Clustering for Sensor Networks; 2) Teleoperated Marsupial Mobile Sensor Platform Pair for Telepresence Insertion Into Challenging Structures; 3) Automated Verification of Spatial Resolution in Remotely Sensed Imagery; 4) Electrical Connector Mechanical Seating Sensor; 5) In Situ Aerosol Detector; 6) Multi-Parameter Aerosol Scattering Sensor; 7) MOSFET Switching Circuit Protects Shape Memory Alloy Actuators; 8) Optimized FPGA Implementation of Multi-Rate FIR Filters Through Thread Decomposition; 9) Circuit for Communication Over Power Lines; 10) High-Efficiency Ka-Band Waveguide Two-Way Asymmetric Power Combiner; 11) 10-100 Gbps Offload NIC for WAN, NLR, and Grid Computing; 12) Pulsed Laser System to Simulate Effects of Cosmic Rays in Semiconductor Devices; 13) Flight Planning in the Cloud; 14) MPS Editor; 15) Object-Oriented Multi Disciplinary Design, Analysis, and Optimization Tool; 16) Cryogenic-Compatible Winchester Connector Mount and Retaining System for Composite Tubes; 17) Development of Position-Sensitive Magnetic Calorimeters for X-Ray Astronomy; 18) Planar Rotary Piezoelectric Motor Using Ultrasonic Horns; 19) Self-Rupturing Hermetic Valve; 20) Explosive Bolt Dual-Initiated from One Side; 21) Dampers for Stationary Labyrinth Seals; 22) Two-Arm Flexible Thermal Strap; 23) Carbon Dioxide Removal via Passive Thermal Approaches; 24) Polymer Electrolyte-Based Ambient Temperature Oxygen Microsensors for Environmental Monitoring; 25) Pressure Shell Approach to Integrated Environmental Protection; 26) Image Quality Indicator for Infrared Inspections; 27) Micro-Slit Collimators for X-Ray/Gamma-Ray Imaging; 28) Scatterometer-Calibrated Stability Verification Method; 29) Test Port for Fiber-Optic-Coupled Laser Altimeter; 30) Phase Retrieval System for Assessing Diamond Turning and Optical Surface Defects; 31) Laser Oscillator Incorporating a Wedged Polarization Rotator and a Porro Prism as Cavity Mirror; 32) Generic, Extensible, Configurable Push-Pull Framework for Large-Scale Science Missions; 33) Dynamic Loads Generation for Multi-Point Vibration Excitation Problems; 34) Optimal Control via Self-Generated Stochasticity; 35) Space-Time Localization of Plasma Turbulence Using Multiple Spacecraft Radio Links; 36) Surface Contact Model for Comets and Asteroids; 37) Dust Mitigation Vehicle; 38) Optical Coating Performance for Heat Reflectors of the JWST-ISIM Electronic Component; 39) SpaceCube Demonstration Platform; 40) Aperture Mask for Unambiguous Parity Determination in Long Wavelength Imagers; 41) Spaceflight Ka-Band High-Rate Radiation-Hard Modulator; 42) Enabling Disabled Persons to Gain Access to Digital Media; 43) Cytometer on a Chip; 44) Principles, Techniques, and Applications of Tissue Microfluidics; and 45) Two-Stage Winch for Kites and Tethered Balloons or Blimps.

Source record↗
DOE OSTI2020

Shear-induced lift force on spheres in a viscous linear shear flow at finite volume fractions

Several studies have shown a significant increase in drag on a distribution of solid spherical particles within a fluid with increasing particle volume fraction. As a result, many empirical drag laws accounting for the dependence on the Reynolds number and volume fraction can be found in the literature. This study investigates the possibility of a similar effect of the particle volume fraction on the mean hydrodynamic lift force on randomly distributed spherical particles in a linear shear flow. Particle-resolved direct numerical simulations are performed to evaluate the mean lift force, and the results are compared with the case of an isolated particle in a linear shear flow for the same Reynolds number and shear rate. The mean lift force acting on the particles appears to remain nearly the same as that on an isolated particle. However, due to the influence of neighboring particles, there is a substantial force variation in transverse directions on each individual particle, whose magnitude is comparable to the mean drag force. The distribution of drag force in a linear shear flow is shown to be nearly the same as in a uniform flow at the same volume fraction and Reynolds number. A simple stochastic model based on a Gaussian distribution is presented for the lift force variation, and its performance is compared to the prediction of the deterministic pairwise interaction extended point-particle model.

42 ENGINEERING↗
DOE OSTI2024

An open-source framework for balancing computational speed and fidelity in production cost models

Studies of bulk power system operations need to incorporate uncertainty and sensitivity analyses, especially around exposure to weather and climate variability and extremes, but this remains a computational modeling challenge. Commercial production cost models (PCMs) have shorter runtimes, but also important limitations (opacity, license restrictions) that do not fully support stochastic simulation. Open-source PCMs represent a potential solution. They allow for multiple, simultaneous runs in high-performance computing environments and offer flexibility in model parameterization. Yet, developers must balance computational speed (i.e. runtime) with model fidelity (i.e. accuracy). In this paper, we present Grid Operations (GO), a framework for instantiating open-source, scale-adaptive PCMs. GO allows users to search across parameter spaces to identify model versions that appropriately balance computational speed and fidelity based on experimental needs and resource limits. Results provide generalizable insights on how to navigate the fidelity and computational speed tradeoff through parameter selection. We show that models with coarser network topologies can accurately mimic market operations, sometimes better than higher-resolution models. It is thus possible to conduct large simulation experiments that characterize operational risks related to climate and weather extremes while maintaining sufficient model accuracy.

42 ENGINEERING↗
DOE OSTI2026

Scalable Generation of High-fidelity Synthetic Population Ensembles

Used within social simulations, synthetic population ensembles enable uncertainty quantification (UQ) methods for obtaining more robust model inference and prediction. A synthetic population ensemble is a series of plausible virtual reconstructions of an area’s population at the granularity of people and residences, generated stochastically to preserve privacy of the source population survey’s respondents. In this paper, we demonstrate the production of large synthetic population ensembles for the U.S. via Oak Ridge National Laboratory’s UrbanPop framework to support modeling of high spatial resolution energy affordability metrics from nationwide social surveys in collaboration with the fusionACS project. The study involves two scenarios: creating ensembles for (1) 17 U.S. metropolitan areas in 2019 and (2) full U.S. Census Divisions in 2023, with each scenario consisting of 41 population instances (a base realization and 40 replicates). To accomplish this task at scale, we configured an integrated system within a research cloud, comprised of virtual containerizations, GPU-enhanced functionality, and orchestrated deployments of UrbanPop’s maturing Likeness Python ecosystem. Results demonstrate we maintained high-fidelity approximations of residential totals by areas of interest and the demographic characteristics of neighborhoods while reducing manual workflow burdens. Finally, we discuss plans to fine-tune and further develop our automated workflows for truly distributed job orchestration to increase computational efficiency, as well as provide an outlook for broadening applications of the ensembles.

Cluster computing↗
DOE OSTI2022

Detecting hidden transient events in noisy nonlinear time-series

The information impulse function (IIF), running Variance, and local Hölder Exponent are three conceptually different time-series evaluation techniques. These techniques examine time-series for local changes in information content, statistical variation, and point-wise smoothness, respectively. Using simulated data emulating a randomly excited nonlinear dynamical system, this study interrogates the utility of each method to correctly differentiate a transient event from the background while simultaneously locating it in time. Computational experiments are designed and conducted to evaluate the efficacy of each technique by varying pulse size, time location, and noise level in time-series. Our findings reveal that, in most cases, the first instance of a transient event is more easily observed with the information-based approach of IIF than with the Variance and local Hölder Exponent methods. While our study highlights the unique strengths of each technique, the results suggest that very robust and reliable event detection for nonlinear systems producing noisy time-series data can be obtained by incorporating the IIF into the analysis.

42 ENGINEERING↗
NASA NTRS2010

Extracting Independent Local Oscillatory Geophysical Signals by Geodetic Tropospheric Delay

Zenith Tropospheric Delay (ZTD) due to water vapor derived from space geodetic techniques and numerical weather prediction simulated-reanalysis data exhibits non-linear and non-stationary properties akin to those in the crucial geophysical signals of interest to the research community. These time series, once decomposed into additive (and stochastic) components, have information about the long term global change (the trend) and other interpretable (quasi-) periodic components such as seasonal cycles and noise. Such stochastic component(s) could be a function that exhibits at most one extremum within a data span or a monotonic function within a certain temporal span. In this contribution, we examine the use of the combined Ensemble Empirical Mode Decomposition (EEMD) and Independent Component Analysis (ICA): the EEMD-ICA algorithm to extract the independent local oscillatory stochastic components in the tropospheric delay derived from the European Centre for Medium-Range Weather Forecasts (ECMWF) over six geodetic sites (HartRAO, Hobart26, Wettzell, Gilcreek, Westford, and Tsukub32). The proposed methodology allows independent geophysical processes to be extracted and assessed. Analysis of the quality index of the Independent Components (ICs) derived for each cluster of local oscillatory components (also called the Intrinsic Mode Functions (IMFs)) for all the geodetic stations considered in the study demonstrate that they are strongly site dependent. Such strong dependency seems to suggest that the localized geophysical signals embedded in the ZTD over the geodetic sites are not correlated. Further, from the viewpoint of non-linear dynamical systems, four geophysical signals the Quasi-Biennial Oscillation (QBO) index derived from the NCEP/NCAR reanalysis, the Southern Oscillation Index (SOI) anomaly from NCEP, the SIDC monthly Sun Spot Number (SSN), and the Length of Day (LoD) are linked to the extracted signal components from ZTD. Results from the synchronization analysis show that ZTD and the geophysical signals exhibit (albeit subtle) site dependent phase synchronization index.

Botai, O. J.↗
NASA NTRSDate not supplied

A Practical Approach to Uncertainty Quantification Using Probability Boxes

To date, while the use of CFD for aerospace vehicle design and development is prevalent, the documentation of uncertainties associated with the simulations are rare. Instead, the current state-of-the-art relies heavily on the experience of the CFD practitioner to estimate the uncertainty associated with their simulations through simple sensitivity studies or subject matter expertise. This practice will have to be replaced with a formal uncertainty quantification (UQ) process if CFD is to play an expanded role in the research and engineering design community, test and evaluation community, and ultimately certification for flight. Accounting for uncertainties in a formal manner is a tedious process. Moreover, the typical CFD practitioner is not likely to be familiar with formal UQ methods. These factors have prevented the adoption of UQ methods in the engineering design and development cycle. This presentation will outline a credible approach to UQ using Probability Boxes that is straightforward to apply, and can readily be automated using existing UQ tool sets such as the DAKOTA packaged developed at Sandia. The added expense incurred when moving away from a deterministic CFD process to a stochastic one that captures uncertainties to enable risk-informed decision making will be discussed, as well as effective ways to reduce the computational costs.

Uncertainty Quantification↗
DOE OSTI2024

Impacts of stochastic coalescence variability on warm rain initiation using Lagrangian microphysics in box and large-eddy simulations

Various coalescence methods for Lagrangian microphysics schemes are tested in box and large-eddy simulation (LES) models, including the stochastic all-or-nothing super-droplet method (SDM) and a version of SDM (dSDM) that applies a fractional approach similar to the average impact method. In LES, variabilities driven by microphysics and by flow realizations are separated using the “piggybacking” technique. Rain initiation averaged over many realizations of the box model is delayed and rain variability increases as the number of super-drops per collision volume ( N SD ) is decreased using SDM. In contrast, rain initiation time using SDM in LES is insensitive to N SD for 32 ≤ N SD ≤ 512. This is explained through the interaction between LES grid boxes, each acting as a separate collision volume. Variability across the ensemble of LES collision volumes using SDM results in rain quickly initiating in some of the LES grid cells at low N SD and leading to a similar overall timing of rain initiation from the cloud compared to simulations with high N SD . There is a ~20% decrease in the total rain mass and mean rain flux as N SD is increased from 32 to 256, with little additional change as N SD is increased from 256 to 512. The fractional coalescence approach in dSDM leads to reduced microphysical variability and a 15-18 min delay in rain initiation compared to SDM. Finally, an additional LES ensemble with microphysical variability feeding back to the dynamics shows that flow variability dominates the impact of microphysical variability on rain properties. Thus, flow variability must be constrained to isolate impacts of microphysical variability.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2005

Tectonic-Climate Interactions in Action Orogenic Belts: Quantification of Dynamic Topography with SRTM data

This project was undertaken to examine the approach to steady state in collisional mountain belts. Although the primary thrust of this grant was to look at larger collisional mountain belts, such as the Himalaya, the Tien Shan, and Southern Alps, we began by looking at smaller structures represented by growing and propagating folds. Like ranges that are evolving toward a topographic steady state, these folds undergo a series of morphologic changes as they are progressively uplifted and eroded. We wanted to document the nature of these changes and to try to discern some of the underlying controls on them. We initially focused on the Wheeler Ridge anticline in southern California. Subsequently, we progressed to looking at the topographic development and the effects of differential uplift and glaciation on the Kyrgyz Range in the northern Tien Shan. This range is unusual inasmuch as it is transformed along its length from a simple uplift with a largely preserved Mesozoic erosion surface arching across it to a highly dissected and heavily glaciated uplift in the region where uplift has been sustained at higher rates over longer intervals. In efforts to understand the distribution of erosion rates at 10(exp 3) - 10(exp 5) year time scales, cosmogenic radionuclide (CRN) concentrations have been gaining increasingly widespread usage (Brown et al., 1995; Riebe et al., 2004; Riebe et al., 2001; Vance et al., 2003). Most studies to date, however, have been conducted in slowly eroding ranges. In rapidly eroding mountains where landslides deliver most of the sediments to the rivers, we hypothesized that CRN concentrations could be highly perturbed by the stochastic processes of landsliding. Therefore, we undertook the development of a numerical model that simulated the effects of both landsliding and grain-by-grain attrition within fluvial catchments. This modeling effort has shown the effects of catchment size and erosion rate on CRN concentrations and allows a prediction of where to sample to obtain the optimal erosion rate estimates using CRN techniques. Finally, we developed computational techniques to operate on DEMs to extract useful information that would enable quantification of climate-erosion interactions. In particular, we worked on rapid techniques to define catchments of any given range of sizes, to extract channel gradients, to combine precipitation information to calculate discharge, and to utilize various stream-power models to determine the erosional energy within any given catchment within a transect. We briefly describe results from Wheeler Ridge, the Kyrgyz Range, the Nepal Himalaya, and our numerical modeling.

Burbank, Douglas W.↗
DOE OSTI2025

A physics-constrained deep learning treatment of runaway electron dynamics

An adjoint formulation leveraging a physics-informed neural network (PINN) is employed to advance the density moment of a runaway electron (RE) distribution forward in time. A distinguishing feature of this approach is that once the adjoint problem is solved, its solution can be used to project the RE density forward in time for an arbitrary initial momentum space distribution of REs. Furthermore, by employing a PINN, a parametric solution to the adjoint problem can be learned. Thus, once trained, this adjoint-deep learning framework is able to efficiently project the RE density forward in time across various plasma conditions while still including a fully kinetic description of RE dynamics. As an example application, the temporal evolution of the density of primary electrons is studied, with particular emphasis on evaluating the decay of a RE population when below threshold. Predictions from the adjoint-deep learning framework are found to be in good agreement with a traditional relativistic electron Fokker–Planck solver, for several distinct initial conditions, and across an array of physics parameters. Once trained, the PINN thus provides a means of generating RE density time histories with exceptionally low online execution time.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Randomized Algorithms for Scientific Computing (RASC)

Randomized algorithms have propelled advances in artificial intelligence (AI) and represent a foundational research area in advancing AI for Science. Future advancements in DOE Office of Science priority areas such as climate science, astrophysics, fusion, advanced materials, combustion, and quantum computing all require randomized algorithms for surmounting challenges of complexity, robustness, and scalability. Advances in data collection and numerical simulation have changed the dynamics of scientific research and motivate the need for randomized algorithms. For instance, advances in imaging technologies such as X-ray ptychography, electron microscopy, electron energy loss spectroscopy, or adaptive optics lattice light-sheet microscopy collect hyperspectral imaging and scattering data in terabytes, at breakneck speed enabled by state-of-the-art detectors. The data collection is exceptionally fast compared with its analysis. Likewise, advances in high-performance architectures have made exascale computing a reality and changed the economies of scientific computing in the process. Floating-point operations that create data are essentially free in comparison with data movement. Thus far, most approaches have focused on creating faster hardware. Ironically, this faster hardware has exacerbated the problem by making data still easier to create. Under such an onslaught, scientists often resort to heuristic deterministic sampling schemes (e.g., low-precision arithmetic, sampling every nth element) and sacrifice potentially valuable accuracy. Dramatically better results can be achieved via randomized algorithms, reducing the data size as much as or more than naive deterministic subsampling can achieve, while retaining the high accuracy of computing on the full data set. By randomized algorithms we mean those algorithms that employ some form of randomness in internal algorithmic decisions to accelerate time to solution, increase scalability, or improve reliability. Examples include matrix sketching for solving large-scale least-squares problems (see Figure 1) and stochastic gradient descent for training machine learning models. We are not recommending heuristic methods but rather randomized algorithms that have certificates of correctness and probabilistic guarantees of optimality and near-optimality. Such approaches can be useful beyond acceleration, for example, in understanding how to avoid measure zero worst-case scenarios that plague methods such as QR matrix factorization.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Nonequilibrium steady state and heat transport in nonlinear open quantum systems: Stochastic influence action and functional perturbative analysis

In this paper, we show that a nonequilibrium steady state (NESS) exists at late times in open quantum systems with weak nonlinearity by following its nonequilibrium dynamics with a perturbative analysis. We consider an oscillator chain containing three-types of anharmonicity: cubic α- and quartic β-type Fermi–Pasta–Ulam–Tsingou (FPUT) nearest-oscillator interactions and the on-site (pinned) Klein–Gordon (KG) quartic self-interaction. Assuming weak nonlinearity, we introduce a stochastic influence action approach to the problem and obtain the energy flows in different junctures across the chain. The formal results obtained here can be used for quantum transport problems in weakly nonlinear quantum systems. For α-type anharmonicity, we observe that the first-order corrections do not play any role in the thermal transport in the NESS of the configuration we considered. For KG and β-types anharmonicity, we work out explicitly the case of two weakly nonlinearly coupled oscillators, with results scalable to any number of oscillators. We examine the late-time energy flows from one thermal bath to the other via the coupled oscillators, and show that both the zeroth- and the first-order contributions of the energy flows become constant in time at late times, signaling the existence of a late-time NESS to first order in nonlinearity. Our perturbative calculations provide a measure of the strength of nonlinearity for nonlinear open quantum systems, which may help control the mesoscopic heat transport distinct from or close to linear transport. Furthermore, our results also give a benchmark for the numerical challenge of simulating heat transport. Our setup and predictions can be implemented and verified by investigating heat flow in an array of Josephson junctions in the limit of large Josephson energy with the platform of circuit QED.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗