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At least 1,387 records · Page 77

Triangular covariance factorizations for

An improved computational form of the discrete Kalman filter is derived using an upper triangular factorization of the error covariance matrix. The covariance P is factored such that P = UDUT where U is unit upper triangular and D is diagonal. Recursions are developed for propagating the U-D covariance factors together with the corresponding state estimate. The resulting algorithm, referred to as the U-D filter, combines the superior numerical precision of square root filtering techniques with an efficiency comparable to that of Kalman's original formula. Moreover, this method is easily implemented and involves no more computer storage than the Kalman algorithm. These characteristics make the U-D method an attractive realtime filtering technique. A new covariance error analysis technique is obtained from an extension of the U-D filter equations. This evaluation method is flexible and efficient and may provide significantly improved numerical results. Cost comparisons show that for a large class of problems the U-D evaluation algorithm is noticeably less expensive than conventional error analysis methods.

Thornton, C. L.↗

Galaxy bispectrum in the spherical Fourier-Bessel basis

The bispectrum, the three-point correlation in Fourier space, is a crucial statistic for studying many effects targeted by the next-generation galaxy surveys, such as primordial non-Gaussianity (PNG) and general relativistic (GR) effects on large scales. In this work we develop a formalism for the bispectrum in the spherical Fourier-Bessel (SFB) basis—a natural basis for computing correlation functions on the curved sky, as it diagonalizes the Laplacian operator in spherical coordinates. Working in the SFB basis allows for line-of-sight effects such as redshift space distortions and GR to be accounted for exactly, i.e., without having to resort to perturbative expansions to go beyond the plane-parallel approximation. Only analytic results for the SFB bispectrum exist in the literature given the intensive computations needed. We numerically calculate the SFB bispectrum for the first time, enabled by a few techniques: We implement a template decomposition of the redshift-space kernel Z 2 into Legendre polynomials, and separately treat the PNG and velocity-divergence terms. We derive an identity to integrate a product of three spherical harmonics connected by a Dirac delta function as a simple sum and use it to investigate the limit of a homogeneous and isotropic Universe. Furthermore, we present a formalism for convolving the signal with separable window functions and use a toy spherically symmetric window to demonstrate the computation and give insights into the properties of the observed bispectrum signal. While our implementation remains computationally challenging, it is a step toward a feasible full extraction of information on large scales via a SFB bispectrum analysis.

79 ASTRONOMY AND ASTROPHYSICS↗

Accelerating Radiation Computations for Dynamical Models With Targeted Machine Learning and Code Optimization

Abstract Atmospheric radiation is the main driver of weather and climate, yet due to a complicated absorption spectrum, the precise treatment of radiative transfer in numerical weather and climate models is computationally unfeasible. Radiation parameterizations need to maximize computational efficiency as well as accuracy, and for predicting the future climate many greenhouse gases need to be included. In this work, neural networks (NNs) were developed to replace the gas optics computations in a modern radiation scheme (RTE+RRTMGP) by using carefully constructed models and training data. The NNs, implemented in Fortran and utilizing BLAS for batched inference, are faster by a factor of 1–6, depending on the software and hardware platforms. We combined the accelerated gas optics with a refactored radiative transfer solver, resulting in clear‐sky longwave (shortwave) fluxes being 3.5 (1.8) faster to compute on an Intel platform. The accuracy, evaluated with benchmark line‐by‐line computations across a large range of atmospheric conditions, is very similar to the original scheme with errors in heating rates and top‐of‐atmosphere radiative forcings typically below 0.1 K day −1 and 0.5 W m −2 , respectively. These results show that targeted machine learning, code restructuring techniques, and the use of numerical libraries can yield material gains in efficiency while retaining accuracy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Analytical and design techniques for drag reduction studies on wavy surfaces

Numerical models for two dimensional turbulent boundary layers over wavy surfaces were investigated. Computations for wavy wall boundary layers indicate possibilities of overall drag reduction in a parameter range of the geometry of the wall. The correction technique using integral methods for analyzing arbitrary surfaces was found to be unsuitable for some cases of interest in drag reduction; a Navier-Stokes solver for wavy walls was built to test these problems. Test results of the Navier-Stokes solver indicate that the solution techniques are accurate enough to handle complex geometries and steep variations in fluid properties.

Balasubramanian, R.↗

Analysis of High Order Difference Methods for Multiscale Complex Compressible Flows

Accurate numerical simulations of complex multiscale compressible viscous flows, especially high speed turbulence combustion and acoustics, demand high order schemes with adaptive numerical dissipation controls. Standard high resolution shock-capturing methods are too dissipative to capture the small scales and/or long-time wave propagations without extreme grid refinements and small time steps. An integrated approach for the control of numerical dissipation in high order schemes with incremental studies was initiated. Here we further refine the analysis on, and improve the understanding of the adaptive numerical dissipation control strategy. Basically, the development of these schemes focuses on high order nondissipative schemes and takes advantage of the progress that has been made for the last 30 years in numerical methods for conservation laws, such as techniques for imposing boundary conditions, techniques for stability at shock waves, and techniques for stable and accurate long-time integration. We concentrate on high order centered spatial discretizations and a fourth-order Runge-Kutta temporal discretizations as the base scheme. Near the bound-aries, the base scheme has stable boundary difference operators. To further enhance stability, the split form of the inviscid flux derivatives is frequently used for smooth flow problems. To enhance nonlinear stability, linear high order numerical dissipations are employed away from discontinuities, and nonlinear filters are employed after each time step in order to suppress spurious oscillations near discontinuities to minimize the smearing of turbulent fluctuations. Although these schemes are built from many components, each of which is well-known, it is not entirely obvious how the different components be best connected. For example, the nonlinear filter could instead have been built into the spatial discretization, so that it would have been activated at each stage in the Runge-Kutta time stepping. We could think of a mechanism that activates the split form of the equations only at some parts of the domain. Another issue is how to define good sensors for determining in which parts of the computational domain a certain feature should be filtered by the appropriate numerical dissipation. For the present study we employ a wavelet technique introduced in as sensors. Here, the method is briefly described with selected numerical experiments.

Sjoegreen, Bjoern↗

Geoid undulation computations at laser tracking stations

Geoid undulation computations were performed at 29 laser stations distributed around the world using a combination of terrestrial gravity data within a cap of radius 2 deg and a potential coefficient set up to 180 deg. The traditional methods of Stokes' and Meissl's modification together with the Molodenskii method and the modified Sjoberg method were applied. Performing numerical tests based on global error assumptions regarding the terrestrial data and the geopotential set it was concluded that the modified Sjoberg method is the most accurate and promising technique for geoid undulation computations. The numerical computations for the geoid undulations using all the four methods resulted in agreement with the ellipsoidal minus orthometric value of the undulations on the order of 60 cm or better for most of the laser stations in the eastern United States, Australia, Japan, Bermuda, and Europe. A systematic discrepancy of about 2 meters for most of the western United States stations was detected and verified by using two relatively independent data sets. For oceanic laser stations in the western Atlantic and Pacific oceans that have no terrestrial data available, the adjusted GEOS-3 and SEASAT altimeter data were used for the computation of the geoid undulation in a collocation method.

Despotakis, Vasilios K.↗

Method of Green’s Potentials for Elliptic PDEs in Domains with Random Apertures

Problems with topological uncertainties appear in many fields ranging from nano-device engineering to the design of bridges. In many of such problems, a part of the domains boundaries is subjected to random perturbations making inefficient conventional schemes that rely on discretization of the whole domain. Here, we study elliptic PDEs in domains with boundaries comprised of a deterministic part and random apertures, and apply the method of modified potentials with Green’s kernels defined on the deterministic part of the domain. This approach allows to reduce the dimension of the original differential problem by reformulating it as a boundary integral equation posed on the random apertures only. The multilevel Monte Carlo method is then applied to this modified integral equation and its optimal ϵ -2 asymptotical complexity is shown. Finally, we provide the qualitative analysis of the proposed technique and support it with numerical results.

97 MATHEMATICS AND COMPUTING↗

Interface capturing simulations of bubble population effects in PWR subchannels

As the computational power of high-performance computing (HPC) facilities grows, so too does the feasibility of using first principle based simulation to study turbulent two-phase flows within complex pressurized water reactor (PWR) geometries. Direct numerical simulation (DNS), integrated with an interface capturing method, allows for the collection of high-fidelity numerical data using advanced analysis techniques. The research presented here employs the massively parallel, finite-element based, unstructured mesh code, PHASTA, to simulate a set of two-phase bubbly flows through PWR subchannel geometries including auxiliary structures (spacer grids and mixing vanes). The main objective of the presented work is to analyze bubble dynamics and turbulence interactions at varying bubble concentrations to support the development of advanced two-phase flow closure models. Turbulent two-phase flows in PWR subchannels were simulated at hydraulic Reynolds numbers of 81,000 with bubble concentrations of 3%–15% by gas volume fraction (768–3928 resolved bubbles, respectively) and compared against a 1% void fraction case (262 bubbles) that had been previously simulated. The finite element mesh utilized for the study at higher bubble concentrations was composed of 1.55 billion elements, compared to the previous study which employed 1.11 billion elements, ensuring all turbulence scales and individual bubbles within the flow are fully resolved. For each case, the resolved initial bubble size was 0.65 mm in diameter (resolved with 25 grid points across the diameter). The simulations were analyzed to find flow features such as the mean velocity profile, bubble relative velocity and the effect of the bubbles on the turbulent conditions.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Rapid Identification of X-ray Diffraction Patterns Based on Very Limited Data by Interpretable Convolutional Neural Networks

Large volumes of data from material characterizations call for rapid and automatic data analysis to accelerate materials discovery. Herein, we report a convolutional neural network (CNN) that was trained based on theoretical data and very limited experimental data for fast identification of experimental X-ray diffraction (XRD) patterns of metal–organic frameworks (MOFs). To augment the data for training the model, noise was extracted from experimental data and shuffled; then it was merged with the main peaks that were extracted from theoretical spectra to synthesize new spectra. For the first time, one-to-one material identification was achieved. Theoretical MOFs patterns (1012) were augmented to a whole data set of 72 864 samples. It was then randomly shuffled and split into training (58 292 samples) and validation (14 572 samples) data sets at a ratio of 4:1. For the task of discriminating, the optimized model showed the highest identification accuracy of 96.7% for the top 5 ranking on a test data set of 30 hold-out samples. Neighborhood component analysis (NCA) on the experimental XRD samples shows that the samples from the same material are clustered in groups in the NCA map. Analysis on the class activation maps of the last CNN layer further discloses the mechanism by which the CNN model successfully identifies individual MOFs from the XRD patterns. Furthermore, this CNN model trained by the data augmentation technique would not only open numerous potential applications for identifying XRD patterns for different materials, but also pave avenues to autonomously analyze data by other characterization tools such as FTIR, Raman, and NMR spectroscopies.

36 MATERIALS SCIENCE↗

Watching a signaling protein function: What has been learned over four decades of time-resolved studies of photoactive yellow protein

Photoactive yellow protein (PYP) is a signaling protein whose internal p-coumaric acid chromophore undergoes reversible, light-induced trans-to-cis isomerization, which triggers a sequence of structural changes that ultimately lead to a signaling state. Since its discovery nearly 40 years ago, PYP has attracted much interest and has become one of the most extensively studied proteins found in nature. The method of time-resolved crystallography, pioneered by Keith Moffat, has successfully characterized intermediates in the PYP photocycle at near atomic resolution over 12 decades of time down to the sub-picosecond time scale, allowing one to stitch together a movie and literally watch a protein as it functions. But how close to reality is this movie? To address this question, results from numerous complementary time-resolved techniques including x-ray crystallography, x-ray scattering, and spectroscopy are discussed. Emerging from spectroscopic studies is a general consensus that three time constants are required to model the excited state relaxation, with a highly strained ground-state cis intermediate formed in less than 2.4 ps. Persistent strain drives the sequence of structural transitions that ultimately produce the signaling state. Crystal packing forces produce a restoring force that slows somewhat the rates of interconversion between the intermediates. Moreover, the solvent composition surrounding PYP can influence the number and structures of intermediates as well as the rates at which they interconvert. When chloride is present, the PYP photocycle in a crystal closely tracks that in solution, which suggests the epic movie of the PYP photocycle is indeed based in reality.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Diagnostics for multiple frequency heating and investigation of underlying processes

The development of new facilities routinely challenges ion source designers to build and operate sources that can achieve ever higher beam intensities and energies. As shown in this work, electron cyclotron resonance ion sources have proven to be extremely capable in meeting these challenges through the production of intense beams of medium and high-charge state ions. As performance boundaries are pushed, source stability becomes an issue as does the technology required to meet the challenge. Multiple frequency heating, the simultaneous use of two or more plasma heating frequencies, is a powerful tool in meeting the simultaneous need of intensity and stability. Relatively straightforward to utilize, the technique has been employed at numerous facilities to increase beam current and achievable charge state while also stabilizing the plasma. Its application has expanded the operational boundaries of existing and next generation sources, demonstrating that these devices have not yet achieved their full operational potential. To better understand the underlying physics, the diagnostics used to probe the source operational boundaries and the plasma properties have become increasingly sophisticated. In concert with detailed modeling, they are beginning to provide insight into the heating mechanism and, with that, the prospect of future advances.

47 OTHER INSTRUMENTATION↗

The cosmological analysis of the SDSS/BOSS data from the Effective Field Theory of Large-Scale Structure

The Effective Field Theory of Large-Scale Structure is a formalism that allows us to predict the clustering of Cosmological Large-Scale Structure in the mildly non-linear regime in an accurate and reliable way. In this paper, after validating our technique against several sets of numerical simulations, we perform the analysis for the cosmological parameters of the DR12 BOSS data. We assume Λ CDM, a fixed value of the baryon/dark-matter ratio, Ω b /Ω c , and of the tilt of the primordial power spectrum, n s , and no significant input from numerical simulations. By using the one-loop power spectrum multipoles, we measure the primordial amplitude of the power spectrum, A s , the abundance of matter, Ω m , and the Hubble parameter, H 0 , {to about 13% , 3.2% and 3.2% respectively, obtaining ln (10 10 A s )=2.72± 0.13 , 0Ω m =0.309± 0.01 , H 0 =68.5± 2.2 km/(s Mpc) at 68% confidence level. If we then add a CMB prior on the sound horizon, the error bar on H 0 is reduced to 1.6% .} These results are a substantial qualitative and quantitative improvement with respect to former analyses, and suggest that the EFTofLSS is a powerful instrument to extract cosmological information from Large-Scale Structure.

79 ASTRONOMY AND ASTROPHYSICS↗

Metal-insulator transition and magnetism of SU(3) fermions in the square lattice

We study the SU(3) symmetric Fermi-Hubbard model (FHM) in the square lattice at 1/3-filling using numerically exact determinant quantum Monte Carlo and numerical linked-cluster expansion techniques. We present the different regimes of the model in the T–U plane, which are characterized by local and short-range correlations, and capture signatures of the metal-insulator transition and magnetic crossovers. These signatures are detected as the temperature scales characterizing the rise of the compressibility, and an interaction-dependent change in the sign of the diagonal spin-spin correlation function. The analysis of the compressibility estimates the location of the metal-insulator quantum critical point at U c /t ~ 6, and provides a temperature scale for observing Mott physics at finite T. Furthermore, from the analysis of the spin-spin correlation function we observe that for U/t ≳ 6 and T ~ J = 4⁢t 2 /U there is a development of a short-range two-sublattice (2SL) antiferromagnetic structure, as well as an emerging three-sublattice (3SL) antiferromagnetic structure as the temperature is lowered below T/J ≲ 0.57. This crossover from 2SL to 3SL magnetic ordering agrees with Heisenberg limit predictions, and has observable effects on the density of on-site pairs. Finally, we describe how the features of the regimes in the T–U plane can be explored with alkaline-earth-like atoms in optical lattices with currently achieved experimental techniques and temperatures. Furthermore, the results discussed in this paper provide a starting point for the exploration of the SU(3) FHM upon doping.

74 ATOMIC AND MOLECULAR PHYSICS↗

Particle-Hole Asymmetric Ferromagnetism and Spin Textures in the Triangular Hubbard-Hofstadter Model

In a lattice model subject to a perpendicular magnetic field, when the lattice constant is comparable to the magnetic length, one enters the “Hofstadter regime,” where continuum Landau levels become fractal magnetic Bloch bands. Strong mixing between bands alters the nature of the resulting quantum phases compared to the continuum limit; lattice potential, magnetic field, and Coulomb interaction must be treated on equal footing. Using determinant quantum Monte Carlo and density matrix renormalization group techniques, we study this regime numerically in the context of the Hubbard-Hofstadter model on a triangular lattice. In the field-filling phase diagram, we find a broad wedge-shaped region of ferromagnetic ground states for filling factor ν ≤ 1 , bounded below by filling factor ν = 1 and bounded above by half filling the lowest Hofstadter subband. We observe signatures of SU(2) quantum Hall ferromagnetism at filling factors ν = 1 and ν = 3 . The phases near ν = 1 are particle-hole asymmetric, and we observe a rapid decrease in ground-state spin polarization consistent with the formation of skyrmions only on the electron doped side. At large fields, above the ferromagnetic wedge, we observe a low-spin metallic region with spin correlations peaked at small momenta. We argue that the phenomenology of this region likely results from exchange interaction mixing fractal Hofstadter subbands. The phase diagram derived beyond the continuum limit points to a rich landscape to explore interaction effects in magnetic Bloch bands. Published by the American Physical Society 2024

Ding, Jixun K.↗

Electromagnetic Transient Simulation of Large-Scale Inverter-Based Resources With High-Granularity

The power grid is undergoing a significant transformation with the rapid increase in inverter-based resources (IBRs), including large-scale photovoltaic (PV) plants. Ensuring reliable and resilient grid operation in this new paradigm necessitates high-granularity electromagnetic transient (EMT) modeling that accurately captures the behavior of individual inverters and their interactions within IBR plants. Central to this approach is the detailed representation of both the IBR plant’s collector system and the dynamics of individual inverters. To achieve this, a high-granularity EMT model of a large-scale PV plant has been developed using advanced simulation algorithms, including matrix splitting and the Schur complement. These proposed techniques significantly enhance simulation speed, numerical stability, and accuracy while improving the modularity and efficiency of the collector system’s representation. The effectiveness of the proposed methods is validated through simulations of a representative large-scale PV plant consisting of 125 individual PV inverters, 25 IBR unit transformers, and a 52-bus collector system.

Choi, Jongchan [Oak Ridge National Laboratory (ORN↗

STEPS: A Portable Numerical Simulation Toolkit for Electrical Power System Dynamic Studies

Numerical simulation is the key technique for large scale power system analysis. Redistribution of global renewable power via international interconnections requires new simulation tools to study the interconnected systems with different nominal frequencies as a whole. In this paper we introduce an open source simulation toolkit for electrical power systems (STEPS) which is hosted at Github. Its kernel is coded in C++ with major functions of power flow and electro-mechanical dynamic simulation. Flexible options are provided and configurable to improve power flow solution and dynamic simulation. Common devices and models are supported in STEPS for AC/DC hybrid system studies. Studies of interconnected systems with different nominal frequencies is supported in STEPS for research of international interconnection. Application program interfaces are provided and wrapped with Python to enable high-level interfaces for general applications. STEPS is thread safe and parallel computation is supported in both kernel and script levels to accelerate simulation. It is portable and works on Windows and GNU/Linux platforms. Cases from small to large scale systems are thoroughly tested to validate the toolkit with commercial packages as benchmarks.

42 ENGINEERING↗

Failure Probability Constrained AC Optimal Power Flow

Despite cascading failures being the central cause of blackouts in power transmission systems, existing operational and planning decisions are made largely by ignoring their underlying cascade potential. This paper posits a reliability-aware AC Optimal Power Flow formulation that seeks to design a dispatch point which has a low operator-specified likelihood of triggering a cascade starting from any single component outage. By exploiting a recently developed analytical model of the probability of component failure, our Failure Probability-constrained ACOPF (FP-ACOPF) utilizes the system's expected first failure time as a smoothly tunable and interpretable signature of cascade risk. Here, we use techniques from bilevel optimization and numerical linear algebra to efficiently formulate and solve the FP-ACOPF using off-the-shelf solvers. Extensive simulations on the IEEE 118-bus case show that, when compared to the unconstrained and N-1 security-constrained ACOPF, our probability-constrained dispatch points can significantly lower the probabilities of long severe cascades and of large demand losses, while incurring only minor increases in total generation costs.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Force Reconstruction Using the Inverse of the Mode-Shape Matrix [Book Chapter]

A new technique for force reconstruction is developed. To estimate the externally applied force, this technique sums the weight-scaled acceleration signals, and is referred to as the Sum of Weighted Accelerations Technique (SWAT). To obtain the scalar weights the inverse of the mode shape matrix is used. Application of this technique is illustrated with both numerical calculations using a mass-spring model and experimental data from a structure impacting a rigid barrier.

055001 -- Nuclear Fuels-- Safeguards, Inspection, ↗