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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 127 records · Page 7

Dynamic mode decomposition with core sketch

With the increase in collected data volumes, either from experimental measurements or high fidelity simulations, there is an ever-growing need to develop computationally efficient tools to process, analyze, and interpret these datasets. Modal analysis techniques have gained great interest due to their ability to identify patterns in the data and extract valuable information about the system being considered. Dynamic mode decomposition (DMD) relies on elements of the Koopman approximation theory to compute a set of modes, each associated with a fixed oscillation frequency and a decay/growth rate. Extracting these details from large datasets can be computationally expensive due to the need to implement singular value decomposition of the input data matrix. Sketching algorithms have become popular in numerical linear algebra where statistical theoretic approaches are utilized to reduce the cost of major operations. A sketch of a matrix is another matrix, which is significantly smaller, but still sufficiently approximates the original system. We put forth an efficient DMD framework, SketchyDMD, based on a core sketching algorithm that captures information about the range and corange (their mutual relationship) of input data. The proposed sketching-based framework can accelerate various portions of the DMD routines, compared to classical methods that operate directly on the raw input data. We conduct numerical experiments using the spherical shallow water equations as a prototypical model in the context of geophysical flows. In conclusion, we show that the proposed SketchyDMD is superior to existing randomized DMD methods that are based on capturing only the range of the input data.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Regularization and index reduction for linear differential–algebraic systems

In this paper, a necessary and sufficient condition for the existence of a proportional semistate feedback is established such that the closed loop system is regular and of index at most two. The condition is characterized by a rank condition that involves only the original system coefficient matrices. Also, a new rank condition ensuring that a given linear time-invariant descriptor system is regular and of index at most some specific value is also derived. The developed theory is illustrated through physical and numerical examples.

97 MATHEMATICS AND COMPUTING↗

On the Solvability of a Matrix Boundary-Value Problem

We found solvability conditions and a construction of the generalized Green operator for a linear matrix boundary-value problem; we present an operator that reduces a linear matrix equation to the conventional linear Noether boundary-value problem. To solve a linear matrix system, we use the operator that reduces a linear matrix equation to a linear algebraic equation with a rectangular matrix.

97 MATHEMATICS AND COMPUTING↗

System and method for identifying and comparing code by semantic abstractions

Certain embodiments of the present invention are configured to facilitate analyzing computer code more efficiently. For example, by conducting a first level abstraction (e.g., symbolic interpretation and algebraic simplification) and a second level abstraction (e.g., generalization) of the computer code, the analysis may more accurately account for variations in the code that may occur as a result of register renaming, instruction reordering, choice of instructions, etc. while minimizing the cost of computations required to perform the analysis.

Lakhotia, Arun↗

A Comparison of Classical and Aggregation-Based Algebraic Multigrid Preconditioners for High-Fidelity Simulation of Wind Turbine Incompressible Flows

This paper presents a comparison of parallel strong scaling performance of classical and aggregation algebraic multigrid (AMG) preconditioners in the context of wind turbine simulations. Fluid motion is governed by the incompressible Navier--Stokes equations, discretized in space with control-volume finite elements and in time with an inexact projection scheme using an implicit integrator. A discontinuous-Galerkin sliding-mesh algorithm captures rotor motion. The momentum equations are solved with iterative Krylov methods, preconditioned by symmetric Gauss--Seidel (SGS) in Trilinos and $\ell_1$ SGS in hypre. The mass-continuity equation is solved with GMRES preconditioned by AMG and can account for the majority of simulation time. Reducing this continuity solve time is crucial. Wind turbine simulations present two unique challenges for AMG preconditioned solvers: the computational meshes include strongly anisotropic elements, and mesh motion requires matrix reinitialization and computation of preconditioners at each time step. Detailed timing profiles are presented and analyzed, and best practices are discussed for both classical and aggregation-based AMG. Results are presented for simulations of two different wind turbines with up to 6 billion grid points on two different computer architectures. For moving mesh problems that require linear-system reinitialization, the well-established strategy of amortizing preconditioner setup costs over a large number of time steps to reduce the solve time is no longer valid. Instead, results show that faster time to solution is achieved by reducing preconditioner setup costs at the expense of linear-system solve costs. Standard smoothed aggregation with Chebyshev relaxation was found to perform poorly when compared with classical AMG in terms of solve time and robustness. However, plain aggregation was comparable to classical AMG.

97 MATHEMATICS AND COMPUTING↗

Hypernetwork Science: From Multidimensional Networks to Computational Topology

As data structures and mathematical objects used for complex systems modeling, hypergraphs sit nicely poised between on the one hand the world of network models, and on the other that of higher-order mathematical abstractions from algebra, lattice theory, and topology. They are able to represent complex systems interactions more faithfully than graphs and networks, while also being some of the simplest classes of systems representing topological structures as collections of multidimensional objects connected in a particular pattern. In this paper we discuss the role of (undirected) hypergraphs in the science of complex networks, and provide a mathematical overview of the core concepts needed for hypernetwork modeling, including duality and the relationship to bicolored graphs, quantitative adjacency and incidence, the nature of walks in hypergraphs, and available topological relationships and properties. We close with a brief discussion of two example applications: biomedical databases for disease analysis, and domain-name system (DNS) analysis of cyber data.

Joslyn, Cliff A.↗

Reduced-dimension Bayesian optimization for model calibration of transient vapor compression cycles

Development and calibration of first-principles dynamic models of vapor compression cycles (VCCs) is of critical importance for applications that include control design and fault detection and diagnostics. Nevertheless, the inherent complexity of models that are represented by large systems of differential–algebraic equations leads to significant challenges for model calibration processes that utilize classical gradient-based methods. Bayesian optimization (BO) is a sample-efficient and gradient-free approach using a probabilistic surrogate model and optimal search over a feasible parameter space. Despite the benefits of BO in reducing computational costs, challenges remain in dealing with a high-dimensional calibration task resulting from a large set of parameters that have significant impacts on system behavior and need to be calibrated simultaneously. This paper presents a reduced-dimension BO framework for calibrating transient VCCs models where the calibration space is projected to a low-dimensional subspace for accelerating convergence of the solution algorithm and consequently reducing the number of transient simulations. The proposed approach was demonstrated via two case studies associated with different VCC applications where 10 parameters were calibrated in each case using laboratory measurements. The reduced-dimension BO framework only required 1 / 8 th of the iterations associated with a standard BO method that deals with high-dimensional calibration parameters for converged solutions and yielded comparable accuracy. Furthermore, both calibrated models revealed significant accuracy improvements compared to uncalibrated models.

Ma, Jiacheng↗

Domain-specific virtual processors as a portable programming and execution model for parallel computational workloads on modern heterogeneous high-performance computing architectures

We advocate domain-specific virtual processors (DSVP) as a portability layer for expressing and executing domain-specific computational workloads on modern heterogeneous HPC architectures, with applications in quantum chemistry. Specifically, in this article we extend, generalize and better formalize the concept of a domain-specific virtual processor as applied to scientific high-performance computing. In particular, we introduce a system-wide recursive (hierarchical) hardware encapsulation mechanism into the DSVP architecture and specify a concrete microarchitectural design of an abstract DSVP from which specialized DSVP implementations can be derived for specific scientific domains. Furthermore, we demonstrate, an example of a domain-specific virtual processor specialized to numerical tensor algebra workloads, which is implemented in the ExaTENSOR library developed by the author with a primary focus on the quantum many-body computational workloads on large-scale GPU-accelerated HPC platforms.

97 MATHEMATICS AND COMPUTING↗

Radiation Conditions and Integral Representations for Clifford Algebra-Valued Null-Solutions of the Helmholtz Operator

The goal of this paper is to develop a unified approach to radiation conditions for the entire class of null-solutions of the Helmholtz operator which are Clifford algebra-valued. The latter is an algebraic context which permits the simultaneous consideration of scalarvalued and vector-valued functions, as well as differential forms of any mixed degree. In such a setting, we provide a multitude of novel radiation conditions which naturally contain the classical Sommerfeld and Silver–Müller radiation conditions in the case of null-solutions for the scalar Helmholtz operator and the Maxwell system respectively, and which also encompass as a particular case the radiation condition introduced by McIntosh and Mitrea for perturbed Dirac operators.

97 MATHEMATICS AND COMPUTING↗

SDA: a symbolic differential algebra package in C++

Truncated Power Series Algebra (TPSA), or Differential Algebra (DA), is a well-established tool in accelerator physics, commonly used for generating high-order maps of dynamic systems, as well as in symplectic tracking, normal form analysis, verified integration, optimization, and fast multipole methods. This package is the first to perform symbolic DA computations, enabling traceability of initial condition contributions and runtime reduction for repeated DA calculations, potentially expanding DA’s applications.

97 MATHEMATICS AND COMPUTING↗

QASMBench: A Low-Level Quantum Benchmark Suite for NISQ Evaluation and Simulation

The rapid development of quantum computing (QC) in the NISQ era urgently demands a low-level benchmark suite and insightful evaluation metrics for characterizing the properties of prototype NISQ devices, the efficiency of QC programming compilers, schedulers and assemblers, and the capability of quantum system simulators in a classical computer. In this work, we fill this gap by proposing a low-level, easy-to-use benchmark suite called QASMBench based on the OpenQASM assembly representation. It consolidates commonly used quantum routines and kernels from a variety of domains including chemistry, simulation, linear algebra, searching, optimization, arithmetic, machine learning, fault tolerance, cryptography, and so on, trading-off between generality and usability. To analyze these kernels in terms of NISQ device execution, in addition to circuit width and depth, we propose four circuit metrics including gate density, retention lifespan, measurement density, and entanglement variance, to extract more insights about the execution efficiency, the susceptibility to NISQ error, and the potential gain from machine-specific optimizations. Applications in QASMBench can be launched and verified on several NISQ platforms, including IBM-Q, Rigetti, IonQ and Quantinuum. For evaluation, we measure the execution fidelity of a subset of QASMBench applications on 12 IBM-Q machines through density matrix state tomography, comprising 25K circuit evaluations. In addition we also compare the fidelity of executions among the IBM-Q machines, the IonQ QPU and the Rigetti Aspen M-1 system.

97 MATHEMATICS AND COMPUTING↗

Electromagnetic Transient (EMT) Simulation Algorithms for Evaluation of Large-Scale Extreme Fast Charging Systems (T&D Models)

Simulation of high-fidelity models of extreme fast charging (XFC) systems and large-area power grids with many XFCs can be time consuming in traditional simulators. Traditional simulators use a single method of discretization for all the components that results in imposing a large computational burden of inverting a large matrix as well as increased computations related to single method of discretization (that is typically a trapezoidal method). To overcome the problem of simulating large-area power grids with many XFCs, in this paper, advanced numerical simulation algorithms are applied for the first time together to reduce the dimension of matrix inversion. Here, the algorithms include numerical stiffness-based segregation, time constant-based segregation, clustering and aggregation on differential algebraic equations (DAEs), and multi-order integration approaches. These algorithms apply multiple discretization algorithms rather than a single discretization algorithm that further reduces the computational burden. The approaches mentioned here have resulted in speed-up of up to 18x in the simulation of a single distribution system with 15 XFCs and of up to 271x in the simulation of a transmission-distribution system with 300 XFCs in multiple distribution feeders with respect to conventional simulators (like power systems computer aided design [PSCAD]).

42 ENGINEERING↗

Optimal sensor network design for multi-scale, time-varying differential algebraic equation systems: Application to an entrained-flow gasifier refractory brick

An algorithm for optimal sensor network design for multi-scale, time-varying differential algebraic equation systems with non-separable dynamics is presented. As the process is time-varying, an integral normalized posterior error covariance of a multi-scale filter is minimized to obtain the optimal sensor locations. For reducing the computational cost, an adaptive sampling rate approach is considered for the slowly-varying variables. The algorithm is applied to a smart refractory brick with embedded sensors as part of an entrained-flow gasifier. Thermistors and interdigital capacitors are considered as candidate measurement technologies for estimating temperature and slag penetration profile along the gasifier wall. Finally, when the optimal set of sensors obtained from the algorithm is used for estimating temperature and slag penetration profiles in a multi-scale Kalman filter framework, satisfactory estimates are obtained despite high measurement noise and model mismatch.

42 ENGINEERING↗

On spectral methods for solving variable-order fractional integro-differential equations

This paper applies the shifted Jacobi–Gauss collocation (SJ–G-C) method for solving variable-order fractional integro-differential equations (VO-FIDE) with initial conditions. The Riemann–Liouville fractional derivative, D{sup ν(x)}, and integral, I{sup ν(x)}, of variable order are combined, and the SJ–G-C applied to produce a system of algebraic equations. Numerical experiments demonstrate the applicability and reliability of the algorithm when compared with current methods.

97 MATHEMATICS AND COMPUTING↗

Supersymmetric symplectic quantum mechanics

Symplectic Quantum Mechanics SQM considers a non-commutative algebra of functions on a phase space Γ and an associated Hilbert space H{sub Γ} to construct a unitary representation for the Galilei group. From this unitary representation the Schrödinger equation is rewritten in phase space variables and the Wigner function can be derived without the use of the Liouville–von Neumann equation. In this article we extend the methods of supersymmetric quantum mechanics SUSYQM to SQM. With the purpose of applications in quantum systems, the factorization method of the quantum mechanical formalism is then set within supersymmetric SQM. A hierarchy of simpler hamiltonians is generated leading to new computation tools for solving the eigenvalue problem in SQM. We illustrate the results by computing the states and spectra of the problem of a charged particle in a homogeneous magnetic field as well as the corresponding Wigner function.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Tri-Sectional Approximation of the Shortest Path to Long-Term Voltage Stability Boundary with Distributed Energy Resources

Ensuring long-term voltage stability is critical for reliable operations of power grids. High share of distributed energy resources (DERs) can create complicated system operation modes that may invalidate the traditional long-term voltage stability analysis based on typical operation modes. To address this challenge, this paper investigates how to compute the shortest path to the voltage stability boundary in the DER aggregated load space with large dispersion. Instead of working in the Euclidean space, we establish the analysis and computations on the algebraic power flow manifold to better capture the curvature change of the shortest path along the direction of losing stability. A modified optimal control framework is presented for obtaining the ground-truth of the smooth shortest path on the manifold. To efficiently and accurately solve for the shortest path, we further leverage the geometric features of the power flow manifold and propose a tri-sectional approximation model that is scalable for large-scale systems. Several numerical examples, up to the 1354-bus system, with different DER penetration levels and high dimensional renewable power injection variations are evaluated. The simulation results demonstrate that the tri-sectional approximation achieves high accuracy and efficiency to approximate the shortest path to the voltage stability boundary.

24 POWER TRANSMISSION AND DISTRIBUTION↗

ExaTN

A challenging scientific problem that will benefit from exascale computing is predictive simulation of two- and three-dimensional quantum many-body Hamiltonians in condensed matter physics, together with the related strong entanglement problems in quantum chemistry and quantum computing. Efficient numerical simulations will require new insights into wavefunction compression algorithms that scale on extremely heterogeneous HPC architectures. To address this need, we propose to develop a scalable math library of parallel multi-linear algebraic numerical primitives for hierarchical tensor compression. Our library will subsequently be used for building an efficient, performance-portable HPC framework for simulating strongly correlated quantum systems. In particular, our will will be the first to deliver a massively parallel implementation of the multiscale entanglement renormalization ansatz (MERA), a hierarchical tensor decomposition quantum scheme capable of expressing local expectation values of strongly entangled higher-dimensional quantum systems efficiently. To address the extreme complexity and high computational cost of such schemes, we will automate their parallel implementation by delivering an integrated software framework, ExaTN (Exascale Tensor Networks), that will process hierarchical tensor representations on exascale HPC systems via an asymchronous task-based programming model. As a specific application, our framework will provide scientists with a capability of simulating strongly entangled quantum systems, thus positioning ORNL as a strategic leader in modeling of strongly correlated materials.

McCaskey, AlexanderJ↗

Solution and sensitivity analysis of nonlinear equations using a hypercomplex-variable Newton-Raphson method

Here, the classical Newton-Raphson (NR) method for solving nonlinear equations is enhanced in two ways through the use of hypercomplex variables and algebra. In particular, i) the Jacobian is computed in a highly accurate and automated way, and ii) the derivative of the solution to the nonlinear equations is computed with respect to any parameter contained within the system of equations. These advances provide two significant enhancements in that it is straightforward to provide an accurate Jacobian and to construct a reduced order model (ROM) of arbitrary order with respect to any parameter of the system. The ROM can then be used to approximate the solution for other parameter values without requiring additional solutions of the nonlinear equations. Several case studies are presented including 1D and 2D academic examples with fully functioning Python code provided. Additionally, a case of study of the catenary of an elastic cable subject to its own weight and a vertical point load. Derivatives up to 10th order were computed with respect to material, loading, and geometrical parameters. The derivatives were used to generate reduced order models of the cable deformation and reaction forces at its ends with respect to multiple input parameters. Results show that from a single hypercomplex evaluation of the cable under a single vertical point load, it is possible to generate an accurate reduced order model capable of predicting the cable deformation with 1.5 times the load in the opposite direction and with 3.5 times the load in the same direction without resolving the system of equations.

97 MATHEMATICS AND COMPUTING↗