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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Acoustic Travel-Time Tomography for Wind Energy

New remote sensing technologies for direct observation of the atmospheric flow in the proximity of operating wind turbines are necessary for the advancement of wind turbine design, wind plant control, and the validation of high-fidelity numerical models; fundamental goals of the DOE Wind Energy Technology Office's (WETO's) A2e program. Modern remote sensing technologies for commercial and research applications rely on the backscatter of light or sound waves, which limits spatial and temporal resolution and cannot produce reliable flow estimates near solid bodies or reflective surfaces. Acoustic tomography (AT) is an innovative sensing technology based on fundamental thermodynamic properties of the atmosphere and an inverse algorithm that can reconstruct both velocity and temperature fields within a network of acoustic transducers. AT relies on the direct travel path of acoustic signals between speakers and microphones in the network and can achieve much higher resolutions than conventional backscatter technologies. For wind energy R&D applications, AT represents an extremely economical option over other remote sensing technologies, integrating mature and commonly available acoustic and signal processing hardware. This report is intended as an update on the development of the AT array on the NREL Flatirons Campus (FC) and includes a brief review of the instrumentation, the calibration of equipment, signal processing, and resulting flow field estimates. Designs for future AT systems and applications are detailed in this report, including summaries of new capabilities, engineering and theoretical challenges, and anticipated costs help to outline future directions for AT technology R\&D. The potential for application of AT to utility-scale turbines is also discussed. Investing in the development of the proposed instrument will establish AT as a transformational RS technique that represents a significant advance in measurement instrumentation, enabling new fundamental insights into the structure of the atmospheric boundary layer and supporting applications for wind energy, pollution transport, and resource characterization. AT is also an extremely economical option over other RS instruments, integrating mature and commonly available acoustic and signal processing hardware.

17 WIND ENERGY↗
DOE OSTI2022

Simulation and analysis of the 3D double shock-induced recompression of spall using a hybrid PAGOSA with FLIP+MPM

In this work, an innovative hybrid algorithm PAGOSA with FLIP + MPM is first presented by coupling PAGOSA with the particle FLIP + MPM, and applied to systematically exploring the 3D recompression of spall induced by double-shock waves in ductile materials as the few existing studies are currently limited to the pure longitudinal recompression of spall, and ignore the 3D effects. This algorithm solves the difficulties the grid-based methods encounter when applied to capturing the fracture in material. We first validate the capabilities of PAGOSA with FLIP + MPM to predict different fracture/fragmentation cases by solving two benchmark problems and comparing with the analytical solutions or the experiment results. The convergences and the infinity-norm errors are also investigated. Subsequently, the 3D effects are demonstrated by simulating the spallation in material using PAGOSA with FLIP + MPM and comparing with those in the longitudinal cases. Additionally, some factors that affect the spallation with 3D effects are also discussed. Finally, the recompressions of spall in material with/without 3D effects are systematically simulated and analyzed. The recompression of spall driven by a high explosive is also simulated to show the ability of PAGOSA with FLIP + MPM to handle this kind of problem. The conditions that can lead to a recompression of spall are explored. Also, numerical results show that PAGOSA with FLIP + MPM can accurately predict different fracture cases, that the 3D effects play an important role in fracture/fragmentation, and the recompression of spall is very sensitive to the occurrence conditions, shows great differences when considering 3D effects in real applications. Moreover, the present hybrid method can be easily extended to other grid-based techniques employed for fracture in materials.

3D effects↗
DOE OSTI2025

Response of Atmospheric River Width and Intensity to Aquaplanet Warming: A Detection Algorithm‐ and Background Moisture‐Independent Approach

The width of an atmospheric river (AR) is an important parameter when evaluating its impact. Although previous research suggests ARs will widen with global warming, a precise response has been muddled by the large sensitivity of width to a diverse set of AR detection techniques (ARDTs). Here, we propose a methodology that removes the influence of the ARDT by modeling AR‐integrated vapor transport (IVT) profiles as idealized exponential curves with free parameters given by background IVT, intensity above background IVT, and profile width. Notably, our definition for AR profile width does not include any explicit numerical thresholds, relative or absolute, for IVT. We apply our approach to a series of idealized aquaplanet experiments, first with a baseline sea surface temperature (SST) distribution, and then with +2K, +4K, and +6K uniform warming, so as to determine the contributions of each free parameter to AR width. We also apply our approach to high‐resolution atmosphere‐only models forced with SSTs modified to preserve historical variability but following projected warming over 2016–2050. Our results show that contributions to impacts‐relevant AR widening comes primarily from enhancements in background IVT and AR intensity, as opposed to from dynamic width changes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

End-to-end protocol for high-quality quantum approximate optimization algorithm parameters with few shots

The quantum approximate optimization algorithm (QAOA) is a quantum heuristic for combinatorial optimization that has been demonstrated to scale better than state-of-the-art classical solvers for some problems. For a given problem instance, QAOA performance depends crucially on the choice of the parameters. While average-case optimal parameters are available in many cases, meaningful performance gains can be obtained by fine-tuning these parameters for a given instance. This task is especially challenging, however, when the number of circuit executions (shots) is limited. In this work, we develop an end-to-end protocol that combines multiple parameter settings and fine-tuning techniques. We use large-scale numerical experiments to optimize the protocol for the shot-limited setting and observe that optimizers with the simplest internal model (linear) perform best. We implement the optimized pipeline on a trapped-ion processor using up to 32 qubits and 5 QAOA layers, and we demonstrate that the pipeline is robust to small amounts of hardware noise. To the best of our knowledge, these are the largest demonstrations of QAOA parameter fine-tuning on a trapped-ion processor in terms of two-qubit gate count.

quantum algorithms & computation↗
DOE OSTI2024

Large-scale harmonic balance simulations with Krylov subspace and preconditioner recycling

The multi-harmonic balance method combined with numerical continuation provides an efficient framework to compute a family of time-periodic solutions, or response curves, for large-scale, nonlinear mechanical systems. The predictor and corrector steps repeatedly solve a sequence of linear systems that scale by the model size and number of harmonics in the assumed Fourier series approximation. In this paper, a novel Newton–Krylov iterative method is embedded within the multi-harmonic balance and continuation algorithm to efficiently compute the approximate solutions from the sequence of linear systems that arise during the prediction and correction steps. Further, the method recycles, or reuses, both the preconditioner and the Krylov subspace generated by previous linear systems in the solution sequence. A delayed frequency preconditioner refactorizes the preconditioner only when the performance of the iterative solver deteriorates. The GCRO-DR iterative solver recycles a subset of harmonic Ritz vectors to initialize the solution subspace for the next linear system in the sequence. The performance of the iterative solver is demonstrated on two exemplars with contact-type nonlinearities and benchmarked against a direct solver with traditional Newton–Raphson iterations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

An adaptive Hessian approximated stochastic gradient MCMC method

Bayesian approaches have been successfully integrated into training deep neural networks. One popular family is stochastic gradient Markov chain Monte Carlo methods (SG-MCMC), which have gained increasing interest due to their ability to handle large datasets and the potential to avoid overfitting. Although standard SG-MCMC methods have shown great performance in a variety of problems, they may be inefficient when the random variables in the target posterior densities have scale differences or are highly correlated. Here, we present an adaptive Hessian approximated stochastic gradient MCMC method to incorporate local geometric information while sampling from the posterior. The idea is to apply stochastic approximation (SA) to sequentially update a preconditioning matrix at each iteration. The preconditioner possesses second-order information and can guide the random walk of a sampler efficiently. Instead of computing and saving the full Hessian of the log posterior, we use limited memory of the samples and their stochastic gradients to approximate the inverse Hessian-vector multiplication in the updating formula. Moreover, by smoothly optimizing the preconditioning matrix via SA, our proposed algorithm can asymptotically converge to the target distribution with a controllable bias under mild conditions. To reduce the training and testing computational burden, we adopt a magnitude-based weight pruning method to enforce the sparsity of the network. Our method is user-friendly and demonstrates better learning results compared to standard SG-MCMC updating rules. The approximation of inverse Hessian alleviates storage and computational complexities for large dimensional models. Numerical experiments are performed on several problems, including sampling from 2D correlated distribution, synthetic regression problems, and learning the numerical solutions of heterogeneous elliptic PDE. The numerical results demonstrate great improvement in both the convergence rate and accuracy.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Force-Free Identification of Minimum-Energy Pathways and Transition States for Stochastic Electronic Structure Theories

Here, the accurate mapping of potential energy surfaces (PESs) is crucial to our understanding of the numerous physical and chemical processes mediated by atomic rearrangements, such as conformational changes and chemical reactions, and the thermodynamic and kinetic feasibility of these processes. Stochastic electronic structure theories, e.g., Quantum Monte Carlo (QMC) methods, enable highly accurate total energy calculations that in principle can be used to construct the PES. However, their stochastic nature poses a challenge to the computation and use of forces and Hessians, which are typically required in algorithms for minimum-energy pathway (MEP) and transition state (TS) identification, such as the nudged elastic band (NEB) algorithm and its climbing image formulation. Here, we present strategies that utilize the surrogate Hessian line-search method, previously developed for QMC structural optimization, to efficiently identify MEP and TS structures without requiring force calculations at the level of the stochastic electronic structure theory. By modifying the surrogate Hessian algorithm to operate in path-orthogonal subspaces and at saddle points, we show that it is possible to identify MEPs and TSs by using a force-free QMC approach. We demonstrate these strategies via two examples, the inversion of the ammonia (NH 3 ) molecule and the nucleophilic substitution (S N 2) reaction F – + CH 3 F → FCH 3 + F – . We validate our results using Density Functional Theory (DFT)- and Coupled Cluster (CCSD, CCSD(T))-based NEB calculations. We then introduce a hybrid DFT-QMC approach to compute thermodynamic and kinetic quantities, free energy differences, rate constants, and equilibrium constants that incorporates stochastically optimized structures and their energies, and show that this scheme improves upon DFT accuracy. Our methods generalize straightforwardly to other systems and other high-accuracy theories that similarly face challenges computing energy gradients, paving the way for highly accurate PES mapping, transition state determination, and thermodynamic and kinetic calculations at significantly reduced computational expense.

Iyer, Gopal R.↗
DOE OSTI2025

Hybrid quantum simulations with qubits and qumodes on trapped-ion platforms

We explore the feasibility of gate-based hybrid quantum computing using both discrete (qubit) and continuous (qumode) variables on trapped-ion platforms. Trapped-ion systems have demonstrated record one- and two-qubit gate fidelities and long qubit coherence times, while qumodes, which can be represented by the collective vibrational modes of the ion chain, have remained relatively unex- plored for their use in computing. Using numerical simulations, we show that high-fidelity hybrid gates and measurement operations can be achieved for existing trapped-ion quantum platforms. As an exemplary application, we consider quantum simulations of the Jaynes-Cummings-Hubbard model, which is given by a one-dimensional chain of interacting spin and boson degrees of free- dom. Using classical simulations, we study its real-time evolution and develop a suitable variational quantum algorithm for ground state preparation. Furthermore, our results motivate further studies of hybrid quantum computing in this context, which may lead to direct applications in condensed matter and fundamental particle and nuclear physics.

Lower-dimensional field theories↗
DOE OSTI2023

Application of the variational autoencoder to detect the critical points of the anisotropic Ising model

We generalize the previous study on the application of variational autoencoders to the two-dimensional Ising model to a system with anisotropy. Due to the self-duality property of the system, the critical points can be located exactly for the entire range of anisotropic coupling. This presents an excellent test bed for the validity of using a variational autoencoder to characterize an anisotropic classical model. Furthermore, we reproduce the phase diagram for a wide range of anisotropic couplings and temperatures via a variational autoencoder without the explicit construction of an order parameter. Considering that the partition function of ($d$ + 1)-dimensional anisotropic models can be mapped to that of the $d$-dimensional quantum spin models, the present study provides numerical evidence that a variational autoencoder can be applied to analyze quantum systems via the quantum Monte Carlo method.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Elastic distributed training with fast convergence and efficient resource utilization

Distributed learning is now routinely conducted on cloud as well as dedicated clusters. Training with elastic resources brings new challenges and design choices. Prior studies focus on runtime performance and assume a static algorithmic behavior. In this work, by analyzing the impact of of resource scaling on convergence, we introduce schedules for synchronous stochastic gradient descent that proactively adapt the number of learners to reduce training time and improve convergence. Our approach no longer assumes a constant number of processors throughout training. In our experiment, distributed stochastic gradient descent with dynamic schedules and reduction momentum achieves better convergence and significant speedups over prior static ones. Numerous distributed training jobs running on cloud may benefit from our approach.

Cong, Guojing↗
DOE OSTI2020

Priority research directions for in situ data management: Enabling scientific discovery from diverse data sources

In January 2019, the US Department of Energy, Office of Science program in Advanced Scientific Computing Research, convened a workshop to identify priority research directions (PRDs) for in situ data management (ISDM). A fundamental finding of this workshop is that the methodologies used to manage data among a variety of tasks in situ can be used to facilitate scientific discovery from many different data sources—simulation, experiment, and sensors, for example—and that being able to do so at numerous computing scales will benefit real-time decision-making, design optimization, and data-driven scientific discovery. This article describes six PRDs identified by the workshop, which highlight the components and capabilities needed for ISDM to be successful for a wide variety of applications—making ISDM capabilities more pervasive, controllable, composable, and transparent, with a focus on greater coordination with the software stack and a diversity of fundamentally new data algorithms.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Effective $\mathbb{Z}_{3}$ model for finite-density QCD with tensor networks

The tensor renormalization group is a promising numerical method used to study lattice statistical field theories. However, this approach is computationally expensive in 2+1 and 3+1 dimensions. Here we use tensor renormalization group methods to study an effective three-dimensional $\mathbb{Z}_{3}$ model for the heavy-quark, high-temperature, strong-coupling limit of single-flavor 3+1 dimensional quantum chromodynamics. Our results are cross-checked using the worm Monte Carlo algorithm. We present the phase diagram of the model through the measurement of the Polyakov loop, the nearest-neighbor Polyakov loop correlator, and their susceptibilities. The tensor renormalization group results are in good agreement with the literature

Bloch, Jacques↗
DOE OSTI2022

Machine Learning for Improving Surface-Layer-Flux Estimates

Abstract Flows in the atmospheric boundary layer are turbulent, characterized by a large Reynolds number, the existence of a roughness sublayer and the absence of a well-defined viscous layer. Exchanges with the surface are therefore dominated by turbulent fluxes. In numerical models for atmospheric flows, turbulent fluxes must be specified at the surface; however, surface fluxes are not known a priori and therefore must be parametrized. Atmospheric flow models, including global circulation, limited area models, and large-eddy simulation, employ Monin–Obukhov similarity theory (MOST) to parametrize surface fluxes. The MOST approach is a semi-empirical formulation that accounts for atmospheric stability effects through universal stability functions. The stability functions are determined based on limited observations using simple regression as a function of the non-dimensional stability parameter representing a ratio of distance from the surface and the Obukhov length scale (Obukhov in Trudy Inst Theor Geofiz AN SSSR 1:95–115, 1946), $$z/L$$ z / L . However, simple regression cannot capture the relationship between governing parameters and surface-layer structure under the wide range of conditions to which MOST is commonly applied. We therefore develop, train, and test two machine-learning models, an artificial neural network (ANN) and random forest (RF), to estimate surface fluxes of momentum, sensible heat, and moisture based on surface and near-surface observations. To train and test these machine-learning algorithms, we use several years of observations from the Cabauw mast in the Netherlands and from the National Oceanic and Atmospheric Administration’s Field Research Division tower in Idaho. The RF and ANN models outperform MOST. Even when we train the RF and ANN on one set of data and apply them to the second set, they provide more accurate estimates of all of the fluxes compared to MOST. Estimates of sensible heat and moisture fluxes are significantly improved, and model interpretability techniques highlight the logical physical relationships we expect in surface-layer processes.

Meteorology & Atmospheric Sciences↗
DOE OSTI2022

A fractional model for anomalous diffusion with increased variability: Analysis, algorithms and applications to interface problems

Fractional equations have become the model of choice in several applications where heterogeneities at the microstructure result in anomalous diffusive behavior at the macroscale. Here, we introduce a new fractional operator characterized by a doubly-variable fractional order and possibly truncated interactions. Under certain conditions on the model parameters and on the regularity of the fractional order we show that the corresponding Poisson problem is well-posed. Additionally, we introduce a finite element discretization and describe an efficient implementation of the finite-element matrix assembly in the case of piecewise constant fractional order. Through several numerical tests, we illustrate the improved descriptive power of this new operator across media interfaces. Furthermore, we present one-dimensional and two-dimensional h-convergence results that show that the variable-order model has the same convergence behavior as the constant-order model.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Numerical Evidence for Many-Body Localization in Two and Three Dimensions

Disorder and interactions can lead to the breakdown of statistical mechanics in certain quantum systems, a phenomenon known as many-body localization (MBL). Much of the phenomenology of MBL emerges from the existence of localized-bits, or l-bits, a set of conserved quantities that are spatially localized and binary (i.e., possess only ±1 eigenvalues). While MBL and l-bits are known to exist in one-dimensional systems, their existence in dimensions greater than one is a key open question. To tackle this question, we develop an algorithm that can find approximate binary l-bits in arbitrary dimensions by adaptively generating a basis of operators in which to represent the l-bit. We use the algorithm to study four models: the one-, two-, and three-dimensional disordered Heisenberg models and the two-dimensional disordered hard-core Bose-Hubbard model. For all four of the models studied, our algorithm finds high-quality l-bits at large disorder strength and rapid qualitative changes in the distributions of l-bits in particular ranges of disorder strengths, suggesting the existence of MBL transitions. Furthermore, these transitions in the one-dimensional Heisenberg model and two-dimensional Bose-Hubbard model coincide well with past estimates of the critical disorder strengths in these models which further validates the evidence of MBL-like behavior in the other two and three-dimensional models we examine. In addition to finding MBL-like behavior in higher dimensions, our algorithm can be used to probe MBL in various geometries and dimensionality.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Safe Deep Reinforcement Learning for Robust Frequency and Voltage-Constrained Networked Microgrid Restoration

Here, this paper proposes a safe soft actor-critic reinforcement learning (RL) algorithm–based controller for networked microgrid restoration. It formulates the post black-start start as a finite-horizon constrained Markov decision process. The RL agent co-optimizes real and reactive power set-points for both grid-forming and grid-following inverters under explicit voltage and frequency constraints, while enforcing proper power sharing via the Mean Active Power Sharing Index (MPSI) and Mean Reactive Power Sharing Index (MQSI). Numerical results obtained on the IEEE 123-bus distribution system show that the proposed method achieves a mean voltage build-up time of 0.01 s without breaching the 5% sharing-violation budget under various load scenarios, considering MPSI and MQSI indices. These findings demonstrate that the proposed method yields fast and safe black-start schedules without resorting to heuristic penalties.

Selim, Alaa [Dartmouth College, Hanover, NH (Unite↗
DOE OSTI2024

A simple method for obtaining heat capacity coefficients of minerals

Abstract Heat capacity data are unavailable or incomplete for many minerals at geologically relevant temperatures. Despite the availability of entropy and enthalpy values in numerous thermodynamic tables (even sometimes at elevated temperatures), there remains need for extrapolation beyond, or interpolation between, temperatures. This approach inevitably results in estimates for entropy and enthalpy values because the heat capacity coefficients required for optimal thermodynamic treatment are less frequently available. Here we propose a simple method for obtaining heat capacity coefficients of minerals. This method requires only the empirically measured temperature-specific heat capacity for calculation via a matrix algorithm. The system of equations solver is written in the Python computing language and has been made accessible in an online repository. Thermodynamically, the solution to a system of equations represents the heat capacity coefficients that satisfy the mineral-specific polynomial. Direct coefficient calculation will result in more robust thermodynamic data, which are not subject to fitting uncertainties. Using hematite as an example, this method provides results that are comparable to conventional means and is applicable to any solid material. Coefficients vary within the traditional large 950 K temperature interval, indicating that best results should instead utilize a smaller 400 K temperature interval. Examples of large-scale implications include the refinement of geothermal gradient estimation in rapidly subsiding sedimentary basins or metamorphic and hydrothermal evolution.

Geochemistry & Geophysics↗
DOE OSTI2024

Uncertainty Quantification in CO2 Trapping Mechanisms: A Case Study of PUNQ-S3 Reservoir Model Using Representative Geological Realizations and Unsupervised Machine Learning

Evaluating uncertainty in CO2 injection projections often requires numerous high-resolution geological realizations (GRs) which, although effective, are computationally demanding. This study proposes the use of representative geological realizations (RGRs) as an efficient approach to capture the uncertainty range of the full set while reducing computational costs. A predetermined number of RGRs is selected using an integrated unsupervised machine learning (UML) framework, which includes Euclidean distance measurement, multidimensional scaling (MDS), and a deterministic K-means (DK-means) clustering algorithm. In the context of the intricate 3D aquifer CO2 storage model, PUNQ-S3, these algorithms are utilized. The UML methodology selects five RGRs from a pool of 25 possibilities (20% of the total), taking into account the reservoir quality index (RQI) as a static parameter of the reservoir. To determine the credibility of these RGRs, their simulation results are scrutinized through the application of the Kolmogorov–Smirnov (KS) test, which analyzes the distribution of the output. In this assessment, 40 CO2 injection wells cover the entire reservoir alongside the full set. The end-point simulation results indicate that the CO2 structural, residual, and solubility trapping within the RGRs and full set follow the same distribution. Simulating five RGRs alongside the full set of 25 GRs over 200 years, involving 10 years of CO2 injection, reveals consistently similar trapping distribution patterns, with an average value of Dmax of 0.21 remaining lower than Dcritical (0.66). Using this methodology, computational expenses related to scenario testing and development planning for CO2 storage reservoirs in the presence of geological uncertainties can be substantially reduced.

Mahjour, Seyed Kourosh↗