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NASA NTRS1994

Practical formulation of a positively conservative scheme

Approximate Riemann solvers have been highly successful for computing the Euler/Navier-Stokes equations, but linearized Riemann solvers are known to fail occasionally by predicting non-physical states with negative density or internal energy. Positively conservative schemes, in contrast, guarantee physical solutions from realistic input. The Harten-Lax-van Leer-Einfeldt (HLLE) scheme is a typical example of a positively conservative scheme. However, the HLLE scheme is highly dissipative at contact discontinuities and shear layers and thus it is not applicable to practicle simulations. An existing modification to the HLLE scheme, known as HLLEM, enhances the resolution to that of the Roe scheme. However, this modification violates the positivity of density and internal energy. Precise derivation of the modification yields a quatratic inequality and thus requires a case-by-case treatment. This Note describes a new, modified HLLE scheme that satisfies the positively conservative condition approximately. Sample computationa are included to demonstrate the resolution and the robustness of the scheme.

Obayashi, Shigeru↗

DOE OSTI2022

Neural operator prediction of linear instability waves in high-speed boundary layers

Here, we investigate if neural operators can predict the linear evolution of instability waves in high-speed boundary layers. To this end, we extend the design of the DeepOnet to ensure accurate and robust predictions, and also to perform data assimilation. In particular, we train DeepONet to take as inputs an upstream disturbance and a downstream location of interest, and to provide as output the perturbation field downstream in the boundary layer. DeepONet thus approximates the linearized and parabolized Navier-Stokes operator for this flow. For successful application to the high-speed boundary layer problem, we add sample weighting and Fourier input features to the regular DeepONet formulation. Once trained, the DeepOnet can perform fast and accurate predictions of the downstream disturbances within the range of training frequencies (inside the distribution). In addition, we show that DeepONet can solve the inverse problem, where downstream wall measurements are adopted as input, and a trained network can predict the upstream disturbances that led to these observations. This capability, along with the forward predictions, allows us to perform a full data assimilation cycle efficiently: starting from wall-pressure data, we predict the upstream disturbance using the inverse DeepONet and its evolution using the forward DeepONet. Finally, we introduce three new metrics to benchmark the training, evaluation and break-even cost of neural operators.

42 ENGINEERING↗

DOE OSTI2021

Iteration-based Linearized Distribution-level Locational Marginal Price for Three-phase Unbalanced Distribution Systems

Distributed energy resources (DERs) are rocking the utilities’ business landscape. It calls for competitive market environments that incentivize DERs to form maximum operating efficiency. Among proposed pricing schemes, distribution-level locational marginal price (DLMP) is effective in signaling the marginal generation cost differences driven by energy losses and network constraints. It can be derived from a distribution-level optimal power flow (OPF) framework, as it essentially presents the sensitivity of optimized generation cost towards incremental loads. However, due to the high resistance-to-inductance ratio and unbalanced characteristics of distribution networks, computational affordable DLMPs are highly challenged. This article provides a linear-approximated DLMP that can be solved efficiently and generalized to account for reactive power flow, three-phase unbalanced loads and meshed network structure. The successive linear programming technique is introduced to enhance the model accuracy. Case studies on an IEEE 123-Bus system validate its accuracy against a nonlinear benchmark and capability in offering proper incentives.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2024

High-throughput determination of Hubbard $U$ and Hund $J$ values for transition metal oxides via the linear response formalism

DFT+U provides a convenient, cost-effective correction for the self-interaction error (SIE) that arises when describing correlated electronic states using conventional approximate density functional theory (DFT). The success of a DFT+U(+J) calculation hinges on the accurate determination of its Hubbard U and Hund J parameters, and the linear response (LR) methodology has proven to be computationally effective and accurate for calculating these parameters. This study provides a high-throughput computational analysis of the U and J values for transition metal d-electron states in a representative set of over 1000 magnetic transition metal oxides (TMOs), providing a frame of reference for researchers who use DFT+U to study transition metal oxides. In order to perform this high-throughput study, an ATOMATE workflow is developed for calculating U and J values automatically on massively parallel supercomputing architectures. Here, to demonstrate an application of this workflow, the spin-canting magnetic structure and unit cell parameters of the multiferroic olivine LiNiPO4 are calculated using the computed Hubbard U and Hund J values for Ni-d and O-p states, and are compared with experiment. Both the Ni-d U and J corrections have a strong effect on the Ni-moment canting angle. Additionally, including a O-pU value results in a significantly improved agreement between the computed lattice parameters and experiment

36 MATERIALS SCIENCE↗

NASA NTRS1990

Krylov subspace methods - Theory, algorithms, and applications

Projection methods based on Krylov subspaces for solving various types of scientific problems are reviewed. The main idea of this class of methods when applied to a linear system Ax = b, is to generate in some manner an approximate solution to the original problem from the so-called Krylov subspace span. Thus, the original problem of size N is approximated by one of dimension m, typically much smaller than N. Krylov subspace methods have been very successful in solving linear systems and eigenvalue problems and are now becoming popular for solving nonlinear equations. The main ideas in Krylov subspace methods are shown and their use in solving linear systems, eigenvalue problems, parabolic partial differential equations, Liapunov matrix equations, and nonlinear system of equations are discussed.

Sad, Youcef↗

DOE OSTI2020

Preparation of excited states for nuclear dynamics on a quantum computer

We study two different methods to prepare excited states on a quantum computer, a key initial step to study dynamics within linear response theory. The first method uses unitary evolution for a short time T = O(√1 - F) to approximate the action of an excitation operator Ô with fidelity F and success probability P ≈ 1 – F. The second method probabilistically applies the excitation operator using the Linear Combination of Unitaries (LCU) algorithm. We benchmark these techniques on emulated and real quantum devices, using a toy model for thermal neutron-proton capture. Despite its larger memory footprint, the LCU-based method is efficient even on current generation noisy devices and can be implemented at a lower gate cost than a naive analysis would suggest. Here, these findings show that quantum techniques designed to achieve good asymptotic scaling on fault tolerant quantum devices might also provide practical benefits on devices with limited connectivity and gate fidelity.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2021

Learning Optimal Power Flow Solutions using Linearized Models in Power Distribution Systems

Solving nonlinear optimal power flow (OPF) problem is computationally expensive, and poses scalability challenges for power distribution networks. An alternative to solving the original nonlinear OPF is the linear approximated OPF models. Although, these linear approximated OPF models are fast, the resulting solutions may result in significant optimality gap. Lately, the application of machine learning (ML) methods in successfully solving the nonlinear OPF has been reported. These methods learn and estimate the nonlinear control policies using a purely data-driven approach. In this paper, we propose an approach to complements the ML based approach to solving OPF using solutions from known linearized OPF model. Specifically, we use supervised learning to map the solutions of linear OPF to nonlinear control variables. Unlike, the traditional ML based methods for OPF that approximate the full distribution feeder model using function approximation, our approach uses a two-node approximation of radial networks. The proposed approach is validated using IEEE 123 bus test system for OPF solutions obtained using the nonlinear OPF models.

optimal power flow, power distribution systems, su↗

NASA NTRS1988

Efficient approximation concepts using second order information

The application of second derivative information for solving structural optimization problems is considered. In the present method, rather than building approximate nonlinear forms for the objective function and constraints, only linear approximations are used. A separable quadratic approximation of the Lagrangian function is included in the subproblem statement. The method has been successfully used for simple problems that can be solved in closed form, in addition to the sizing optimization of trusses, and it is shown to converge faster than the convex linearization method or the method of moving asymptotes.

Fleury, Claude↗

DOE OSTI2025

Massively parallel and universal approximation of nonlinear functions using diffractive processors

Nonlinear computation is essential for a wide range of information processing tasks, yet implementing nonlinear functions using optical systems remains a challenge due to the weak and power-intensive nature of optical nonlinearities. Overcoming this limitation without relying on nonlinear optical materials could unlock unprecedented opportunities for ultrafast and parallel optical computing systems. Here, we demonstrate that large-scale nonlinear computation can be performed using linear optics through optimized diffractive processors composed of passive phase-only surfaces. In this framework, the input variables of nonlinear functions are encoded into the phase of an optical wavefront—e.g., via a spatial light modulator (SLM)—and transformed by an optimized diffractive structure with spatially varying point-spread functions to yield output intensities that approximate a large set of unique nonlinear functions–all in parallel. We provide proof establishing that this architecture serves as a universal function approximator for an arbitrary set of bandlimited nonlinear functions, also covering wavelength-multiplexed nonlinear functions as well as multi-variate and complex-valued functions that are all-optically cascadable. Our analysis also indicates the successful approximation of typical nonlinear activation functions commonly used in neural networks, including the sigmoid, tanh, ReLU (rectified linear unit), and softplus. We numerically demonstrate the parallel computation of one million distinct nonlinear functions, accurately executed at wavelength-scale spatial density at the output of a diffractive optical processor. Furthermore, we experimentally validated this framework using in situ optical learning and approximated 35 unique nonlinear functions in a single shot using a compact setup consisting of an SLM and an image sensor. These results establish diffractive optical processors as a scalable platform for massively parallel universal nonlinear function approximation, paving the way for new capabilities in analog optical computing based on linear materials.

Rahman, Md Sadman Sakib [University of California,↗

NASA NTRS2006

Adjoint Sensitivity Computations for an Embedded-Boundary Cartesian Mesh Method and CAD Geometry

Cartesian-mesh methods are perhaps the most promising approach for addressing the issues of flow solution automation for aerodynamic design problems. In these methods, the discretization of the wetted surface is decoupled from that of the volume mesh. This not only enables fast and robust mesh generation for geometry of arbitrary complexity, but also facilitates access to geometry modeling and manipulation using parametric Computer-Aided Design (CAD) tools. Our goal is to combine the automation capabilities of Cartesian methods with an eficient computation of design sensitivities. We address this issue using the adjoint method, where the computational cost of the design sensitivities, or objective function gradients, is esseutially indepeudent of the number of design variables. In previous work, we presented an accurate and efficient algorithm for the solution of the adjoint Euler equations discretized on Cartesian meshes with embedded, cut-cell boundaries. Novel aspects of the algorithm included the computation of surface shape sensitivities for triangulations based on parametric-CAD models and the linearization of the coupling between the surface triangulation and the cut-cells. The objective of the present work is to extend our adjoint formulation to problems involving general shape changes. Central to this development is the computation of volume-mesh sensitivities to obtain a reliable approximation of the objective finction gradient. Motivated by the success of mesh-perturbation schemes commonly used in body-fitted unstructured formulations, we propose an approach based on a local linearization of a mesh-perturbation scheme similar to the spring analogy. This approach circumvents most of the difficulties that arise due to non-smooth changes in the cut-cell layer as the boundary shape evolves and provides a consistent approximation tot he exact gradient of the discretized abjective function. A detailed gradient accurace study is presented to verify our approach. Thereafter, we focus on a shape optimization problem for an Apollo-like reentry capsule. The optimization seeks to enhance the lift-to-drag ratio of the capsule by modifyjing the shape of its heat-shield in conjunction with a center-of-gravity (c.g.) offset. This multipoint and multi-objective optimization problem is used to demonstrate the overall effectiveness of the Cartesian adjoint method for addressing the issues of complex aerodynamic design. This abstract presents only a brief outline of the numerical method and results; full details will be given in the final paper.

Nemec, Marian↗

DOE OSTI2022

GPS Measurements of Precipitable Water Vapor Can Improve Survey Calibration: A Demonstration from KPNO and the Mayall z -band Legacy Survey

Dual-band Global Positioning Satellite (GPS) measurements of precipitable water vapor (PWV) at the Kitt Peak National Observatory predict the overall per-image sensitivity of the Mayall z-band Legacy Survey (MzLS). The per-image variation in the brightness of individual stars is strongly correlated with the measured PWV and the color of the star. Synthetic stellar spectra through TAPAS transmission models successfully predict the observed PWV-induced photometric variation. We find that PWV absorption can be well approximated by a linear relationship with (airmass × PWV) 0.6 and present an update on the traditional treatment in the literature. The MzLS zero-point sensitivity in electrons s –1 varies with a normalized-mean absolute deviation of 61 mmag. PWV variation accounts 23 mmag of this zero-point variation. The MzLS per-image absolute sensitivity decreases by 40 mmag per effective mm of PWV. The overall gray offset portion of this variation is corrected by the calibration to a reference catalog. But the relative calibration error between blue (r – z < 0.5 mag) versus red (1.2 mag < r – z) stars increases by 0.3–2 mmag per effective mm of PWV. We argue that GPS systems provide more precise PWV measurements than using differential measurements of stars of different colors and recommend that observatories install dual-band GPS as a low-maintenance, low-cost, auxiliary calibration system. We extend our results of the need for well-calibrated PWV measurements by presenting the calculations of the PWV photometric impact on three science cases of interest: stellar photometry, supernova cosmology, and quasar identification and variability.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1982

Analysis and design of steady transonic flow over airfoils by the method of parametric differentiation

The results reported here are based on applying the method of parametric differentiation (MPD) to transform the nonlinear differential equation governing small-disturbance transonic flow to a linear equation. Implicit approximate factorization and monotone methods were used to accelerate convergence of the linear problem by an order of magnitude over successive line over-relaxation. The relative merits of using MPD are discussed in comparison to conventional small-disturbance applications. Several MPD analyses are performed on an array of airfoils. A design procedure utilizing MPD is discussed and demonstrated for two nonlifting cases.

Halt, D. W.↗

NASA NTRS1989

Overview of Krylov subspace methods with applications to control problems

An overview of projection methods based on Krylov subspaces are given with emphasis on their application to solving matrix equations that arise in control problems. The main idea of Krylov subspace methods is to generate a basis of the Krylov subspace Span and seek an approximate solution the the original problem from this subspace. Thus, the original matrix problem of size N is approximated by one of dimension m typically much smaller than N. Krylov subspace methods have been very successful in solving linear systems and eigenvalue problems and are now just becoming popular for solving nonlinear equations. It is shown how they can be used to solve partial pole placement problems, Sylvester's equation, and Lyapunov's equation.

Saad, Youcef↗

DOE OSTI2025

Multiqubit entanglement generation with squeezed modes

We present a hybrid continuous variable–discrete variable entanglement generation protocol using linear optics and homodyne measurements, capable of producing multiple high-fidelity Bell pairs per protocol iteration, with an approximate 0.5 success probability. The effectiveness of the protocol is determined by the squeezing strength. To increase the number of Bell pairs, approximately 3 dB of extra squeezing is needed for each additional Bell pair. The protocol also generates single Bell pairs with an approximate 0.75 probability for squeezing strengths ⪅ 15 dB , achievable with current technology.

Macridin, Alexandru [Fermilab] (ORCID:000000022228↗

NASA NTRS1985

Sensor/Actuator Selection for the Constrained Variance Control Problem

The problem of designing a linear controller for systems subject to inequality variance constraints is considered. A quadratic penalty function approach is used to yield a linear controller. Both the weights in the quadratic penalty function and the locations of sensors and actuators are selected by successive approximations to obtain an optimal design which satisfies the input/output variance constraints. The method is applied to NASA's 64 meter Hoop-Column Space Antenna for satellite communications. In addition the solution for the control law, the main feature of these results is the systematic determination of actuator design requirements which allow the given input/output performance constraints to be satisfied.

Delorenzo, M. L.↗

DOE OSTI2024

Modifying the Asynchronous Jacobi Method for Data Corruption Resilience

Moving scientific computation from high-performance computing (HPC) and cloud computing (CC) environments to devices on the edge, i.e., physically near instruments of interest, has received tremendous interest in recent years. Such edge computing environments can operate on data in situ, offering enticing benefits over data aggregation to HPC and CC facilities that include avoiding costs of transmission, increased data privacy, and real-time data analysis. Because of the inherent unreliability of edge computing environments, new fault-tolerant approaches must be developed before the benefits of edge computing can be realized. Motivated by algorithm-based fault tolerance, a variant of the asynchronous Jacobi (ASJ) method is developed that achieves resilience to data corruption by rejecting solution approximations from neighbor devices according to a bound derived from convergence theory. Numerical results on a two-dimensional Poisson problem show that the new rejection criterion, along with a novel approximation to the shortest path length on which the criterion depends, restores convergence for the ASJ variant in the presence of certain types data corruption. Numerical results are obtained for when the singular values in the analytic bound are approximated. Additional linear systems are also explored, one with a more dense sparsity pattern and one that includes advection. All results indicate that successful resilience to data corruption depends on whether the bound tightens fast enough to reject corrupted data before the iteration evolution deviates significantly from that predicted by the convergence theory defining the bound. This observation generalizes to future work on algorithm-based fault tolerance for other asynchronous algorithms, including upcoming approaches that leverage Krylov subspaces.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1985

Nonlinear acoustic wave propagation in atmosphere

A model problem that simulates an atmospheric acoustic wave propagation situation that is nonlinear is considered. The model is derived from the basic Euler equations for the atmospheric flow and from the regular perturbations for the acoustic part. The nonlinear effects are studied by obtaining two successive linear problems in which the second one involves the solution of the first problem. Well posedness of these problems is discussed and approximations of the radiation boundary conditions that can be used in numerical simulations are presented.

Hariharan, S. I.↗

NASA NTRS1984

A rotor optimization using regression analysis

The design and development of helicopter rotors is subject to the many design variables and their interactions that effect rotor operation. Until recently, selection of rotor design variables to achieve specified rotor operational qualities has been a costly, time consuming, repetitive task. For the past several years, Kaman Aerospace Corporation has successfully applied multiple linear regression analysis, coupled with optimization and sensitivity procedures, in the analytical design of rotor systems. It is concluded that approximating equations can be developed rapidly for a multiplicity of objective and constraint functions and optimizations can be performed in a rapid and cost effective manner; the number and/or range of design variables can be increased by expanding the data base and developing approximating functions to reflect the expanded design space; the order of the approximating equations can be expanded easily to improve correlation between analyzer results and the approximating equations; gradients of the approximating equations can be calculated easily and these gradients are smooth functions reducing the risk of numerical problems in the optimization; the use of approximating functions allows the problem to be started easily and rapidly from various initial designs to enhance the probability of finding a global optimum; and the approximating equations are independent of the analysis or optimization codes used.

Giansante, N.↗