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DOE OSTI2019

Quantifying How Density Gradients and Front Curvature Affect Carbon Detonation Strength during SNe Ia

Accurately reproducing the physics behind the detonations of SNe Ia and the resultant nucleosynthetic yields is important for interpreting observations of spectra and remnants. The scales of the processes involved span orders of magnitudes, making the problem computationally impossible to ever fully resolve in full-star simulations in the present and near future. In the lower density regions of the star, the curvature of the detonation front will slow the detonation, affecting the production of intermediate mass elements. We find that shock strengthening due to the density gradient present in the outer layers of the progenitor is essential for understanding the nucleosynthesis there, with burning extending well below the density at which a steady-state detonation is extinct. We show that a complete reaction network is not sufficient to obtain physical detonations at high densities and modest resolution due to numerical mixing at the unresolved reaction front. At low densities, below 6 × 10 5 g cm -3 , it is possible to achieve high enough resolution to separate the shock and the reaction region, and the abundance structure predicted by fully resolved quasi-steady-state calculations is obtained. For our best current benchmark yields, we utilize a method in which the unresolved portion of Lagrangian histories are reconstructed based on fully resolved quasi-steady-state detonation calculations. These computations demonstrate that under-resolved simulations agree approximately, ~10% in post-shock values of temperature, pressure, density, and abundances, with expected detonation structures sufficiently far from the under-resolved region, but that there is still room for some improvement in the treatment of subgrid reactions in the hydrodynamics to before better than 1% can be achieved at all densities.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2021

Coordinated Optimization and Control of Residential Solid State Power Substations in Electrical Distribution Network

This paper proposes a computationally efficient mixed integer linear programming (MILP) model for the coordinated optimization of solid-state power substations (SSPSs) in a feeder considering the full unbalanced three-phase structure of the distribution grid and its characteristics. The proposed model determines the optimal real and reactive power of each SSPS at the point of common coupling (PCC) that minimizes the operating cost and maximizes the system performance, e.g., voltage regulation and phase balancing. To improve the computational efficiency, an inscribed octagon is introduced to approximate the quadratic capacity constraints of components. Numerical simulation results show the effectiveness of the proposed model and significant improvements in voltage profiles and power imbalance between phases.

Liu, Guodong↗

DOE OSTI2021

Simulations of Quantum Circuits with Approximate Noise using qsim and Cirq

We introduce multinode quantum trajectory simulations with qsim, an open source high performance simulator of quantum circuits. qsim can be used as a backend of Cirq, a Python software library for writing quantum circuits. We present a novel delayed inner product algorithm for quantum trajectories which can result in an order of magnitude speedup for low noise simulation. We also provide tools to use this framework in Google Cloud Platform, with high performance virtual machines in a single mode or multinode setting. Multinode configurations are well suited to simulate noisy quantum circuits with quantum trajectories. Finally, we introduce an approximate noise model for Google's experimental quantum computing platform and compare the results of noisy simulations with experiments for several quantum algorithms on Google's Quantum Computing Service.

Isakov, Sergei V.↗

DOE OSTI2019

Particle Size Analysis and Distribution

Scanning Electron Microscope (SEM) is a instrument used for examining samples at magnifications from 32 X to 500,000 X (for our instrument). The SEM is attached with an electron gun and is directed onto the sample. The sample then produces an image where it is read on the monitor. The electron gun is positioned at the top because it needs to shoot at the sample that is being tested. The electrons are then shot in a downward motion traveling through several lenses, such as the condenser lens for a more precise reading. Once the samples have been read by the instrument, it will show a picture that has a certain number of particles. Particle size distribution have many uses that are essential to life habits (health) or even conventional use for example construction. Here are just a few examples of how particle size analysis and distribution are being used even today. This Standard Reference Material (SRM) is primarily intended for use in the calibration of equipment used to measure particle size distributions (PSD) in the 9 μm to 30 μm range. A unit of SRM 1984 consists of a single bottle containing approximately 14 g of tungsten carbide/cobalt powder. Certified values: The PSD values at five mass percentiles were measured by scanning electron microscopy (SEM) and laser light scattering (LLS). The NIST certified PSD values by SEM are listed. These certified values were determined by the measurement of over 10 000 individual particles from three bottles. Comparing the certified NIST SRM 1984 tungsten carbide/cobalt powder with our results are almost identical. This is great because more accurate work can be done and proves that our laboratory is able to reproduce NIST results. In conclusion, the scanning electron microscope is used to capture the sampled element and display it to be counted. Without the use of particle distribution, it would be a difficult time to get necessities such as medicine, asthma pumps, constructing materials, or as simple as ink. Overall, our study is an experimental comparison of the techniques we have in house, which are LLS and SEM (combined with the NIH ImageJ software) using the NIST SRM-1984 as a common, well characterized sample so that we have an idea of how the results from the techniques compare.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2024

A Hierarchical OPF Algorithm with Improved Gradient Evaluation in Three-Phase Networks

Linear approximation commonly used in solving alternating-current optimal power flow (AC-OPF) simplifies the system models but incurs accumulated voltage errors in large power networks. Such errors will make the primal-dual type gradient algorithms converge to solutions with voltage violation. In this paper, we improve a recent hierarchical OPF algorithm that rested on primal-dual gradients evaluated with a linearized distribution power flow model. Specifically, we propose a more accurate gradient evaluation method based on an unbalanced three-phase nonlinear distribution power flow model to mitigate the errors arising from linearization. The resultant gradients feature a blocked structure that enables our development of an improved hierarchical primal-dual algorithm to solve the OPF problem. Numerical results on the IEEE 123-bus test feeder and a 4,518-node test feeder show that the proposed method can enhance voltage safety at comparable computational efficiency with the linearized algorithm.

approximation algorithms↗

DOE OSTI2019

Approximate Green’s Function Coupled Cluster A Method Employing Effective Dimension Reduction

The Green’s function coupled cluster (GFCC) method, originally proposed in the early 1990s, is a powerful many-body tool for computing and analyzing the electronic structures of molecular structures and periodic systems, especially when electrons are strongly correlated. However, in order for the GFCC method to become an approach that can be routinely used in the electronic structure calculations, more robust linear algebraic techniques and approximations need to be employed to reduce its extremely high computational overhead. In our recent studies, we showed that the GFCC equation can be numerically solved by seeking solutions of multiple linear systems in the frequency regime of interest, which can be easily distributed in a massively parallel environment, and broaden the avenue for more state-of-the-art numerical linear algebraic tools associated with multiple linear systems to be kicked in to this field. In the present pursuit of this practice, we show a successful application of model order reduction (MOR) techniques in the GFCC framework. Briefly speaking, for a frequency regime of interest that requires a high resolution of spectral function, instead of solving GFCC linear equation in the original dimension for every single frequency point, an easily-solvable linear system model with reduced dimension can be built upon projecting the original GFCC linear system into a subspace, from which the interpolation and extrapolation can give a reasonable approximation to the results of the original GFCC linear equations. Here, we show that the subspace can be properly constructed in an iterative manner from the auxiliary vectors of the GFCC linear equations at some select frequencies inside the frequency regime. During the iterations, the quality of the subspace, as well as the linear system model, can be systematically improved. The approach is tested in this work in terms of the efficiency and accuracy of computing spectral functions for some typical molecular systems including carbon monoxide, 1,3-butadiene, benzene, and adenine molecules. As a byproduct, the high quality linear system model is also found to be able to provide high quality initial guess for the existing linear solver to improve the convergence performance.

Peng, Bo↗

DOE OSTI2024

Surrogate Model Guided Optimization of Expensive Black-Box Multi-Objective Problems: A Posteriori Methods

Many engineering applications require the simultaneous optimization of multiple conflicting objective functions. Often, these objective functions are evaluated using highly accurate computer simulations that are computationally too expensive to be evaluated hundreds or thousands of times during optimization. Thus, the goal is to find good approximations of the Pareto front using as few of these expensive simulations as possible. Here, we describe an optimization approach based on surrogate models and diverse sampling strategies to accelerate the search for the Pareto solutions. We use a separate surrogate model for approximating each objective function and then we use the surrogate models to inform where additional expensive simulations should be run. The surrogate models are updated in an active learning framework whenever new information from the expensive simulations becomes available. The sampling strategies aim at balancing local improvements of the approximate Pareto front and global exploration to identify the extrema and fill in large gaps of the approximate Pareto front. We demonstrate on a large set of benchmark problems the effectiveness of the method for finding good approximations of the Pareto front.

MATHEMATICS AND COMPUTING↗

DOE OSTI2019

Joint Chance Constraints Reduction Through Learning in Active Distribution Networks

Due to an increase in distributed generation and controllable loads, distribution networks are frequently operating under high levels of uncertainty. Joint chance constraints, which seek to satisfy multiple constraints simultaneously with a prescribed probability, are one way to incorporate uncertainty across sets of constraints for optimization and control of these networks. Due to the complexity of evaluating these constraints directly, sampling approaches or approximations can be used to transform the joint chance constraint into deterministic constraints. However, sampling techniques may be extremely computationally expensive and not suitable for physical networks operating on fast timescales, and conservative approximations may needlessly result in a much higher cost of system operation. The proposed framework aims to provide a scalable, data-driven approach which learns operational trends in a power network, eliminates zero-probability events (e.g., inactive constraints), and uses this additional information to accurately and efficiently approximate the joint chance constraint directly.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2023

pnnl/projection_ntk

This is a repository for work conducted in our research paper we would like to make open source. The main features are that we forked another open source library and added functionality that enabled us to compute neural-kernel objects using random vector projection software for both computer vision and large language text models. The new features are specifically code that enables the calculation of objects we define and refer to as the projection pseudo neural tangent kernel and the projection trace neural tangent kernel; both of which are approximations of the empirical neural tangent kernel. The software that computes the projections themselves are not part of the invention, but are necessarily tied to our software and licensed via MIT license, and BSD 2 license.

Georgiev, Kristian↗

DOE OSTI2019

A direct approach to estimate the anisotropy of protein structures from small-angle X-ray scattering

In the field of small-angle X-ray scattering (SAXS), the task of estimating the size of particles in solution is usually synonymous with the Guinier plot. The approximation behind this plot, developed by Guinier in 1939, provides a simple yet accurate characterization of the scattering behavior of particles at low scattering angle or momentum transfer q , together with a computationally efficient way of inferring their radii of gyration R G . Moreover, this approximation is valid beyond spherical scatterers, making its use ubiquitous in the SAXS world. However, when it is important to estimate further particle characteristics, such as the anisotropy of the scatterer's shape, no similar or extended approximations are available. Existing tools to characterize the shape of scatterers rely either on prior knowledge of the scatterers' geometry or on iterative procedures to infer the particle shape ab initio . In this work, a low-angle approximation of the scattering intensity I ( q ) for ellipsoids of revolution is developed and it is shown how the size and anisotropy information can be extracted from the parameters of that approximation. The goal of the approximation is not to estimate a particle's full structure in detail, and thus this approach will be less accurate than well known iterative and ab initio reconstruction tools available in the literature. However, it can be considered as an extension of the Guinier approximation and used to generate initial estimates for the aforementioned iterative techniques, which usually rely on R G and D max for initialization. This formulation also demonstrates that nonlinearity in the Guinier plot can arise from anisotropy in the scattering particles. Beyond ideal ellipsoids of revolution, it is shown that this approximation can be used to estimate the size and shape of molecules in solution, in both computational and experimental scenarios. The limits of the approach are discussed and the impact of a particle's anisotropy in the Guinier estimate of R G is assessed.

catalysis (homogeneous), catalysis (heterogeneous)↗

DOE OSTI2023

Efficient Reformulation of Linear and Nonlinear Solid-Phase Diffusion in Lithium-ion Battery Models using Symmetric Polynomials: Mass Conservation and Computational Efficiency

Lithium-ion batteries are typically modeled using porous electrode theory coupled with various transport and reaction mechanisms, along with suitable discretization or approximations for the solid-phase diffusion equation. The solid-phase diffusion equation represents the main computational burden for typical pseudo-2-dimensional (p2D) models since these equations in the pseudo r -dimension must be solved at each point in the computational grid. This substantially increases the complexity of the model as well as the computational time. Traditional approaches towards simplifying solid-phase diffusion possess certain significant limitations, especially in modeling emerging electrode materials which involve phase changes and variable diffusivities. A computationally efficient representation for solid-phase diffusion is discussed in this paper based on symmetric polynomials using Orthogonal Collocation and Galerkin formulation (weak form). A systematic approach is provided to increase the accuracy of the approximation (p form in finite element methods) to enable efficient simulation with a minimal number of semi-discretized equations, ensuring mass conservation even for non-linear diffusion problems involving variable diffusivities. These methods are then demonstrated by incorporation into the full p2D model, illustrating their advantages in simulating high C-rates and short-time dynamic operation of Lithium-ion batteries.

25 ENERGY STORAGE↗

DOE OSTI2026

Stochastic GW -GPU: Rapid Quasi-Particle Energies for Molecules beyond 10,000 Atoms

StochasticGW is a code for computing accurate quasi-particle (QP) energies of molecules and material systems in the GW approximation. StochasticGW utilizes the stochastic Resolution of the Identity (sROI) technique to enable a massively parallel implementation with computational costs that scale semilinearly with system size, allowing the method to access systems with tens of thousands of electrons. Here, we introduce a new implementation, StochasticGW-GPU, for which the main bottleneck steps have been ported to GPUs and give substantial performance improvements over previous versions of the code. We showcase the new code by computing band gaps of hydrogenated silicon clusters (Si x H y ) containing up to 10,001 atoms and 35,144 electrons, and we obtain individual QP energies with a statistical precision of better than ±0.03 eV with times-to-solution of less than 1 h.

Thomas, Phillip S. [Lawrence Berkeley National Lab↗

DOE OSTI2026

Feynman diagrams for matter wave interferometry

We introduce a new theoretical framework based on Feynman diagrams to compute phase shifts in matter wave interferometry. The method allows for analytic computation of higher order quantum corrections, beyond the traditional semi-classical approximation. These additional terms depend on the finite size of the initial matter wavefunction and/or have higher order dependence on ℏ. We apply the method to compute the response of matter wave interferometers to power law potentials and potentials with an arbitrary spatial dependence. The analytic expressions are validated by comparing to numerical simulations, and estimates are provided for the scale of the quantum corrections to the phase shift response to the gravitational field of the earth, anharmonic trapping potentials, and gravitational fields from local proof masses. We also find that for certain experimentally feasible parameters, these corrections are large enough to be measured and could lead to systematic errors if they are not mitigated. We find that to first order in a spatially dependent potential, quantum corrections vanish when the initial matter wavepacket has spherical symmetry and the potential satisfies Laplace's equation. We anticipate these quantum corrections will be especially important for trapped matter wave interferometers and for free-space matter wave interferometers in the presence of proof masses. These interferometers are becoming increasingly sensitive tools for mobile inertial sensing, gravity surveying, tests of gravity and its interplay with quantum mechanics, and searches for dark energy.

Glick, Jonah [Northwestern U.; Fermilab] (ORCID:00↗

DOE OSTI2019

DiaMonD: An Integrated Multifaceted Approach to Mathematics at the Interfaces of Data, Models, and Decisions

The major goal of the project was to invent, analyze, implement, and apply new algorithms to speed up the computational simulation of complex systems in settings in which multiple simulations are needed. The main efforts we undertook are as follows: 1. Develop novel reduced order methods to reduce the costs of simulations, especially in settings (e.g., UQ, inference, optimization and control) for which numerous simulation are needed and also for nonlocal problems (e.g., fractional derivative, anomalous diffusion, nonlocal mechanics) for which lack of sparsity results in more expensive full-order simulation than encountered in partial differential equations settings; rigorous analyses as well as computational tests were carried out, 2. Develop multifidelity methods based on the usage of a variety of models having different fidelities and different costs to accelerate simulations again in settings where numerous simulations are needed or are especially expensive; rigorous analyses as well as computational tests were carried out, 3. Develop ensemble methods to reduced the costs of simulations again in settings where numerous simulations are needed or are especially expensive; rigorous analyses as well as computational tests were carried out, and 4. Analyze a model for Richardson pair dispersion in turbulent flows and develop discretization methods for the efficient and accurate approximations of the solution of the model; rigorous analyses as well as computational tests were carried out.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2019

Bayesian Monte-Carlo Evaluation Framework of Differential and Integral Data [Slides]

This presentation discusses the Bayesian Monte Carlo evaluation framework of differential and integral data, specifically in relation to two methods that are based on Bayes theorem, which assumes that all PDFs are normal (Gaussian) and that they use a linear approximation for IBEs. The presentation states that basic components of the MC evaluation framework include the computation of random MC ensemble from ENDF File 32, the simulation of IBEs and R-matrix cross section compared to experimental data, and the computation of weighted averages. It also states that the application to U-233 indicates deviation from the conventional linear approximation. In conclusion, evaluation framework will require MCMC method e.g., Metropolis-Hastings (M.-H.).

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2021

Linear embedding of nonlinear dynamical systems and prospects for efficient quantum algorithms

The simulation of large nonlinear dynamical systems, including systems generated by discretization of hyperbolic partial differential equations, can be computationally demanding. Such systems are important in both fluid and kinetic computational plasma physics. This motivates exploring whether a future error-corrected quantum computer could perform these simulations more efficiently than any classical computer. In this work, we describe a method for mapping any finite nonlinear dynamical system to an infinite linear dynamical system (embedding) and detail three specific cases of this method that correspond to previously studied mappings. Then we explore an approach for approximating the resulting infinite linear system with finite linear systems (truncation). Using a number of qubits only logarithmic in the number of variables of the nonlinear system, a quantum computer could simulate truncated systems to approximate output quantities if the nonlinearity is sufficiently weak. Other aspects of the computational efficiency of the three detailed embedding strategies are also discussed.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

FINITE-ELEMENT DISTORED WAVE BORN APPROXIMATION FOR SURFACE SCATTERING

FE-DWBA is a software package that computes the x-ray scattering patterns of objects that locate on a surface or buried next to a surface, such as the nano-circuits and nano-patterns of the mask used in the extreme ultraviolet lithography. It can incorporate the dynamical scattering effect (photons scattered multiple times), which is predominant in surface scattering and yield high-fidelity scattering patterns. The application includes surface imaging using x-rays, and critical dimension determination for semiconductor manufacturing.

HU, MAIOQI↗

DOE OSTI2021

Thermal Effects on Far-Field Distributed Acoustic Strain-Rate Sensors

Summary Fiber-optic cables cemented outside of the casing of an unconventional well measure crosswell strain changes during fracturing of neighboring wells with low-frequency distributed acoustic sensing (LF-DAS). As a hydraulic fracture intersects an observation well instrumented with fiber-optic cables, the fracture fluid injected at ambient temperatures can cool a section of the sensing fiber. Often, LF-DAS and distributed temperature sensing (DTS) cables are run in tandem, enabling the detection of such cooling events. The increasing use of LF-DAS for characterizing unconventional hydraulic fracture completions demands an investigation of the effects of temperature on the measured strain response by LF-DAS. Researchers have demonstrated that LF-DAS can be used to extract the temporal derivative of temperature for use as a differential-temperature-gradient sensor. However, differential-temperature-gradient sensing is predicated on the ability to filter strain components out of the optical signal. In this work, beginning with an equation for optical phase shift of LF-DAS signals, a model relating strain, temperature, and optical phase shift is explicitly developed. The formula provides insights into the relative strength of strain and temperature effects on the phase shift. The uncertainty in the strain-rate measurements due to thermal effects is estimated. The relationship can also be used to quantify uncertainties in differential-temperature-gradient sensors due to strain perturbations. Additionally, a workflow is presented to simulate the LF-DAS response accounting for both strain and temperature effects. Hydraulic fracture geometries are generated with a 3D fracture simulator for a multistage unconventional completion. The fracture width distributions are imported by a displacement discontinuity method (DDM) program to compute the strain rates along an observation well. An analytic model is used to approximate the temperature in the fracture. Using the derived formulae for optical phase shift, the model outputs are then used to compute the LF-DAS response at a fiber-optic cable, enabling the generation of waterfall plots including both strain and thermal effects. The model results suggest that before, during, and immediately following a fracture intersecting a well instrumented with fiber, the strain on the fiber drives the LF-DAS signal. However, at later times, as completion fluid cools the observation well, the temperature component of the LF-DAS signal can be equal to or exceed the strain component. The modeled results are compared to a published field case in an attempt to enhance the interpretation of LF-DAS waterfall plots. Finally, we propose a sensing configuration to identify the events when “wet fractures” (fractures with fluids) intersect the observation well.

Engineering↗