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At least 19 records

Augmenting subspace optimization methods with linear bandits

In this work, we consider the framework of methods for unconstrained minimization that are, in each iteration, restricted to a model that is only a valid approximation to the objective function on some affine subspace containing an incumbent point. These methods are of practical interest in computational settings where derivative information is either expensive or impossible to obtain. Recent attention has been paid in the literature to employing randomized matrix sketching for generating the affine subspaces within this framework. We consider a relatively straightforward, deterministic augmentation of such a generic subspace optimization method. In particular, we consider a sequential optimization framework where actions consist of one-dimensional linear subspaces and rewards consist of (approximations to) the magnitudes of directional derivatives computed in the direction of the action subspace. Reward maximization in this context is consistent with maximizing lower bounds on descent guaranteed by first-order Taylor models. This sequential optimization problem can be analysed through the lens of dynamic regret. We modify an existing linear upper confidence bound (UCB) bandit method and prove sublinear dynamic regret in the subspace optimization setting. We demonstrate the efficacy of employing this linear UCB method in a setting where forward-mode algorithmic differentiation can provide directional derivatives in arbitrary directions and in a derivative-free setting. For the derivative-free setting, we propose SS-POUNDers, an extension of the derivative-free optimization method POUNDers that employs the linear UCB mechanism to identify promising subspaces. Our numerical experiments suggest a preference, in either computational setting, for employing a linear UCB mechanism within a subspace optimization method.

97 MATHEMATICS AND COMPUTING

Partitioned Quantum Subspace Expansion

We present an iterative generalisation of the quantum subspace expansion algorithm used with a Krylov basis. The iterative construction connects a sequence of subspaces via their lowest energy states. Diagonalising a Hamiltonian in a given Krylov subspace requires the same quantum resources in both the single step and sequential cases. We propose a variance-based criterion for determining a good iterative sequence and provide numerical evidence that these good sequences display improved numerical stability over a single step in the presence of finite sampling noise. Implementing the generalisation requires additional classical processing with a polynomial overhead in the subspace dimension. By exchanging quantum circuit depth for additional measurements the quantum subspace expansion algorithm appears to be an approach suited to near term or early error-corrected quantum hardware. Our work suggests that the numerical instability limiting the accuracy of this approach can be substantially alleviated in a parameter-free way.

97 MATHEMATICS AND COMPUTING

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

Application of vector-valued rational approximations to the matrix eigenvalue problem and connections with Krylov subspace methods

Let F(z) be a vectored-valued function F: C approaches C sup N, which is analytic at z=0 and meromorphic in a neighborhood of z=0, and let its Maclaurin series be given. We use vector-valued rational approximation procedures for F(z) that are based on its Maclaurin series in conjunction with power iterations to develop bona fide generalizations of the power method for an arbitrary N X N matrix that may be diagonalizable or not. These generalizations can be used to obtain simultaneously several of the largest distinct eigenvalues and the corresponding invariant subspaces, and present a detailed convergence theory for them. In addition, it is shown that the generalized power methods of this work are equivalent to some Krylov subspace methods, among them the methods of Arnoldi and Lanczos. Thus, the theory provides a set of completely new results and constructions for these Krylov subspace methods. This theory suggests at the same time a new mode of usage for these Krylov subspace methods that were observed to possess computational advantages over their common mode of usage.

Sidi, Avram

A subspace iteration for eigenvector derivatives

An iterative procedure for calculating eigenvector derivatives has been developed based on the subspace iteration concept. The basic formulation is derived directly from the first variation of the resulting equations of subspace iteration for solving eigenvalue problems. Since the basic formulation conserves the convergence properties of the original subspace iteration for eigen-problems, an overrelaxation scheme similar to Bathe's approach is employed to accelerate the subspace iteration process for calculating eigenvector derivatives.

Ting, T.

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

Static Subspace Approximation for Random Phase Approximation Correlation Energies: Applications to Materials for Catalysis and Electrochemistry

Modeling complex materials using high-fidelity, ab initio methods at low cost is a fundamental goal for quantum chemical software packages. The GW approximation and random phase approximation (RPA) provide a unified description of both electronic structure and total energies using the same physics in a many-body perturbative approach that can be more accurate than generalized-gradient density functional theory (DFT) methods. However, GW/RPA implementations have historically been limited to either specific materials classes or application toward small chemical systems. Here, the static subspace approximation allows for reduced cost full-frequency GW/RPA calculations and has previously been benchmarked thoroughly for GW calculations. Here, we describe our approach to including partial occupations of electronic orbitals in full-frequency GW and RPA calculations for the study of electrocatalysts. We benchmarked RPA total energy calculations using the subspace approximation across a diverse test suite of materials for a variety of computational parameters. The benchmarking quantifies the impact of different extrapolation procedures for representing the static polarizability at infinite screened cutoff, and shows that using screened cutoffs above 20-25 Ryd result in diminishing accuracy returns for predicting RPA total energies. Additionally, for moderately sized electrocatalytic models, 2-3 times fewer computational resources are used to compute RPA total energies by representing the static polarizability with 20-30% of the static subspace basis, with an error of approximately 0.01 eV or better in RPA adsorption energy calculations. Finally, we show that for these electrochemical models RPA can shift DFT adsorption energy shifts by up to 0.5 eV and that GW can frequently shift DFT eigenvalues of surface and adsorbate states by approximately 0.5-1 eV.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH

Krylov Subspace Methods for Complex Non-Hermitian Linear Systems

We consider Krylov subspace methods for the solution of large sparse linear systems Ax = b with complex non-Hermitian coefficient matrices. Such linear systems arise in important applications, such as inverse scattering, numerical solution of time-dependent Schrodinger equations, underwater acoustics, eddy current computations, numerical computations in quantum chromodynamics, and numerical conformal mapping. Typically, the resulting coefficient matrices A exhibit special structures, such as complex symmetry, or they are shifted Hermitian matrices. In this paper, we first describe a Krylov subspace approach with iterates defined by a quasi-minimal residual property, the QMR method, for solving general complex non-Hermitian linear systems. Then, we study special Krylov subspace methods designed for the two families of complex symmetric respectively shifted Hermitian linear systems. We also include some results concerning the obvious approach to general complex linear systems by solving equivalent real linear systems for the real and imaginary parts of x. Finally, numerical experiments for linear systems arising from the complex Helmholtz equation are reported.

Freund, Roland W.

Co-Active Subspace Methods for the Joint Analysis of Adjacent Computer Models

Active subspace (AS) methods are a valuable tool for understanding the relationship between the inputs and outputs of a Physics simulation. In this article, an elegant generalization of the traditional ASM is developed to assess the co-activity of two computer models. This generalization, which we refer to as a Co-Active Subspace (Co-AS) Method, allows for the joint analysis of two or more computer models allowing for thorough exploration of the alignment (or non-alignment) of the respective gradient spaces. We define co-active directions, co-sensitivity indices, and a scalar “concordance” metric (and complementary “discordance” pseudo-metric) and we demonstrate that these are powerful tools for understanding the behavior of a class of computer models, especially when used to supplement traditional AS analysis. Details for efficient estimation of the Co-AS and an accompanying R package (concordance) are provided. Practical application is demonstrated through analyzing a set of simulated rate stick experiments for PBX 9501, a high explosive, offering insights into complex model dynamics.

97 MATHEMATICS AND COMPUTING

Theory and numerics of subspace approximation of eigenvalue problems

Large-scale eigenvalue problems arise in various fields of science and engineering and demand computationally efficient solutions. In this study, we investigate the subspace approximation for parametric linear eigenvalue problems, aiming to mitigate the computational burden associated with high-fidelity systems. Furthermore, we provide general error estimates under non-simple eigenvalue conditions, establishing some theoretical foundations for understanding the convergence behavior of subspace approximations. Numerical examples, including problems with one-dimensional to three-dimensional spatial domain and one-dimensional to two-dimensional parameter domain, are presented to demonstrate the efficacy of reduced basis method in handling parametric variations in boundary conditions and coefficient fields to achieve significant computational savings while maintaining high accuracy, making them promising tools for practical applications in large-scale eigenvalue computations.

Eigenvalue problems

Krylov Subspace Methods for Quantum Dynamics with Time-Dependent Generators

Krylov subspace methods in quantum dynamics identify the minimal subspace in which a process unfolds. To date, their use is restricted to time evolutions governed by time-independent generators. Here, we introduce a generalization valid for driven quantum systems governed by a time-dependent Hamiltonian that maps the evolution to a diffusion problem in a one-dimensional lattice with nearest-neighbor hopping probabilities that are inhomogeneous and time dependent. This representation is used to establish a novel class of fundamental limits to the quantum speed of evolution and operator growth. We also discuss generalizations of the algorithm, adapted to discretized time evolutions and periodic Hamiltonians, with applications to many-body systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC

Conditioned invariant subspaces, disturbance decoupling and solutions of rational matrix equations

Conditioned invariant subspaces are introduced both in terms of output injection and in terms of state estimation. Various properties of these subspaces are explored and the problem of disturbance decoupling by output injection (OIP) is defined. It is then shown that OIP is equivalent to the problem of disturbance decoupled estimation as introduced in Willems (1982) and Willems and Commault (1980). Both solvability conditions and a description of solutions for a class of rational matrix equations of the form X(s)M(s) = Q(s) on several ways are given in state-space form. Finally, the problem of output stabilization with respect to a disturbance is briefly addressed.

Li, Z.

A hypermatrix formulation for subspace iteration

The computational efficiency of subspace iteration is addressed relative to the data structures adopted for the very large and generally sparse coefficient matrices. The frequent triangulations and matrix multiplications demand that access to the terms in the coefficient matrices be unbiased. Reliance on virtual memory (paging) operating systems with no special considerations for localized data access is not adequate. Specific data structures must be designed that accommodate the needs of the numerical algorithm yet eliminate unnecessary paging. An implementation of the subspace iteration method using hypermatrix data structures is presented. Use of hypermatrices is shown to provide unbiased and localized data access. The various modifications to the conventional formulation are described and an example problem illustrates the potential benefits of the hypermatrix formulation. Possibilities for adapting hypermatrix data structures to new supercomputer architectures are discussed.

Schmidt, Richard J.

An accelerated subspace iteration for eigenvector derivatives

An accelerated subspace iteration method for calculating eigenvector derivatives has been developed. Factors affecting the effectiveness and the reliability of the subspace iteration are identified, and effective strategies concerning these factors are presented. The method has been implemented, and the results of a demonstration problem are presented.

Ting, Tienko

Practical Aspects of Krylov Subspace Iterative Methods in CFD

Implementation issues associated with the application of Krylov subspace iterative methods, such as Newton-GMRES, are presented within the framework of practical computational fluid dynamic (CFD) applications. This paper categorizes, evaluates, and contrasts the major ingredients (function evaluations, matrix-vector products, and preconditioners) of Newton-GMRES Krylov subspace methods in terms of their effect on the local linear and global nonlinear convergence, memory requirements, and accuracy. The discussion focuses on Newton-GMRES in both a structured multi-zone incompressible Navier-Stokes solver and an unstructured mesh finite-volume Navier-Stokes solver. Approximate versus exact matrix-vector products, effective preconditioners, and other pertinent issues are addressed.

Pulliam, Thomas H.

Multigrid and Krylov Subspace Methods for Transport Equations: Absorption Case

In this paper we look at Krylov subspace methods for solving the transport equations in a slab geometry. The spatial discretization scheme used is a finite element method called Modified Linear Discontinuous scheme (MLD). We investigate the convergence rates for a number of Krylov subspace methods for this problem and compare with the results of a spatial multigrid scheme.

Oliveira, S.

Subspace Iteration Method for Complex Eigenvalue Problems with Nonsymmetric Matrices in Aeroelastic System

Modern airplane design is a multidisciplinary task which combines several disciplines such as structures, aerodynamics, flight controls, and sometimes heat transfer. Historically, analytical and experimental investigations concerning the interaction of the elastic airframe with aerodynamic and in retia loads have been conducted during the design phase to determine the existence of aeroelastic instabilities, so called flutter .With the advent and increased usage of flight control systems, there is also a likelihood of instabilities caused by the interaction of the flight control system and the aeroelastic response of the airplane, known as aeroservoelastic instabilities. An in -house code MPASES (Ref. 1), modified from PASES (Ref. 2), is a general purpose digital computer program for the analysis of the closed-loop stability problem. This program used subroutines given in the International Mathematical and Statistical Library (IMSL) (Ref. 3) to compute all of the real and/or complex conjugate pairs of eigenvalues of the Hessenberg matrix. For high fidelity configuration, these aeroelastic system matrices are large and compute all eigenvalues will be time consuming. A subspace iteration method (Ref. 4) for complex eigenvalues problems with nonsymmetric matrices has been formulated and incorporated into the modified program for aeroservoelastic stability (MPASES code). Subspace iteration method only solve for the lowest p eigenvalues and corresponding eigenvectors for aeroelastic and aeroservoelastic analysis. In general, the selection of p is ranging from 10 for wing flutter analysis to 50 for an entire aircraft flutter analysis. The application of this newly incorporated code is an experiment known as the Aerostructures Test Wing (ATW) which was designed by the National Aeronautic and Space Administration (NASA) Dryden Flight Research Center, Edwards, California to research aeroelastic instabilities. Specifically, this experiment was used to study an instability known as flutter. ATW was a small-scale airplane wing comprised of an airfoil and wing tip boom. This wing was formulated based on a NACA-65A004 airfoil shape with a 3.28 aspect ratio. The wing had a span of 18 inch with root chord length of 13.2 inch and tip chord length of 8.7 inch. The total area of this wing was 197 square inch. The wing tip boom was a 1 inch diameter hollow tube of length 21.5 inch. The total weight of the wing was 2.66 lbs.

Pak, Chan-gi

Subspace-Driven Learning for Anomaly Detection in Process Transients

Nuclear power plant (NPP) monitoring and diagnostic centers are actively investigating and implementing automated anomaly detection algorithms to help plants catch anomalies sooner, thereby preventing or reducing the duration of unexpected shutdowns. Current machine learning-based anomaly detection methods are expected to be highly effective during stable, full-power operations because NPPs typically operate as baseload power generators, meaning there are extensive operating data available from plant equipment. However, it is expected that anomaly detection methods will face significant challenges during transient conditions (i.e., when power output falls below full power) because plants only occasionally operate at these lower power levels, generating sparse transient operational data, and resulting in false alarms or missed detections. Here, to address this issue, transfer learning is used, which for this problem leverages knowledge (in the form of learned features) from stable, full-power operations to improve detection accuracy during transient conditions, even with limited data. In this effort, a novel subspace approach is developed to transfer a subset of the data features from full power operation to transients. This approach is validated through experiments using synthetic data and was found to outperform two baseline transfer learning approaches in anomaly detection performance across a range of amounts of transient data used in the training process.

46 - INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AN