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DOE OSTI2025

Accelerating eigenvalue computation for nuclear structure calculations via perturbative corrections

Subspace projection methods utilizing perturbative corrections have been proposed for computing the lowest few eigenvalues and corresponding eigenvectors of large Hamiltonian matrices. In this paper, we build upon these methods and introduce the term Subspace Projection with Perturbative Corrections (SPPC) method to refer to this approach. We tailor the SPPC for nuclear many-body Hamiltonians represented in a truncated configuration interaction subspace, i.e., the no-core shell model (NCSM). We use the hierarchical structure of the NCSM Hamiltonian to partition the Hamiltonian as the sum of two matrices. The first matrix corresponds to the Hamiltonian represented in a small configuration space, whereas the second is viewed as the perturbation to the first matrix. Eigenvalues and eigenvectors of the first matrix can be computed efficiently. Because of the split, perturbative corrections to the eigenvectors of the first matrix can be obtained efficiently from the solutions of a sequence of linear systems of equations defined in the small configuration space. These correction vectors can be combined with the approximate eigenvectors of the first matrix to construct a subspace from which more accurate approximations of the desired eigenpairs can be obtained. We show by numerical examples that the SPPC method can be more efficient than conventional iterative methods for solving large-scale eigenvalue problems such as the Lanczos, block Lanczos and the locally optimal block preconditioned conjugate gradient (LOBPCG) method. The method can also be combined with other methods to avoid convergence stagnation.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS1987

Modal sensitivity for structural systems with repeated frequencies

Repeated or closely packed modal frequencies are common physical occurrences for vibrating structures which are complex or possess multi-planes of symmetry. The computation of the sensitivity to structural modifications for these frequencies and mode shapes is made difficult by the fact that the mode shapes are not unique, since any linear combination of eigenvectors corresponding to a repeated eigenvalue is also an eigenvector. The work of Chen and Pan is extended, who used modal expansion techniques for accommodating the sensitivity analysis of structures with repeated eigenvalues. Starting with a discussion of the physical significance of sensitivity analysis for repeated frequency modes, a derivation is presented of the governing equations for the derivatives of a repeated eigenvalue. This is followed with a small example to illustrate the results. An efficient computation procedure, based upon an expansion of Nelson's ideas for large banded systems, is then proposed for systems with repeated or closely spaced eigenvalues.

Ojalvo, I. U.↗

NASA NTRS1984

Design of multivariable feedback control systems via spectral assignment using reduced-order models and reduced-order observers

The feasibility of using reduced order models and reduced order observers with eigenvalue/eigenvector assignment procedures is investigated. A review of spectral assignment synthesis procedures is presented. Then, a reduced order model which retains essential system characteristics is formulated. A constant state feedback matrix which assigns desired closed loop eigenvalues and approximates specified closed loop eigenvectors is calculated for the reduced order model. It is shown that the eigenvalue and eigenvector assignments made in the reduced order system are retained when the feedback matrix is implemented about the full order system. In addition, those modes and associated eigenvectors which are not included in the reduced order model remain unchanged in the closed loop full order system. The full state feedback design is then implemented by using a reduced order observer. It is shown that the eigenvalue and eigenvector assignments of the closed loop full order system rmain unchanged when a reduced order observer is used. The design procedure is illustrated by an actual design problem.

Mielke, R. R.↗

NASA NTRS1985

Design of multivariable feedback control systems via spectral assignment using reduced-order models and reduced-order observers

The feasibility of using reduced order models and reduced order observers with eigenvalue/eigenvector assignment procedures is investigated. A review of spectral assignment synthesis procedures is presented. Then, a reduced order model which retains essential system characteristics is formulated. A constant state feedback matrix which assigns desired closed loop eigenvalues and approximates specified closed loop eigenvectors is calculated for the reduced order model. It is shown that the eigenvalue and eigenvector assignments made in the reduced order system are retained when the feedback matrix is implemented about the full order system. In addition, those modes and associated eigenvectors which are not included in the reduced order model remain unchanged in the closed loop full order system. The fulll state feedback design is then implemented by using a reduced order observer. It is shown that the eigenvalue and eigenvector assignments of the closed loop full order system remain unchanged when a reduced order observer is used. The design procedure is illustrated by an actual design problem.

Mielke, R. R.↗

DOE OSTI2020

A greedy algorithm for computing eigenvalues of a symmetric matrix with localized eigenvectors

Here, we present a greedy algorithm for computing selected eigenpairs of a large sparse matrix $H$ that can exploit localization features of the eigenvector. When the eigenvector to be computed is localized, meaning only a small number of its components have large magnitudes, the proposed algorithm identifies the location of these components in a greedy manner, and obtains approximations to the desired eigenpairs of $H$ by computing eigenpairs of a submatrix extracted from the corresponding rows and columns of $H$. Even when the eigenvector is not completely localized, the approximate eigenvectors obtained by the greedy algorithm can be used as good starting guesses to accelerate the convergence of an iterative eigensolver applied to $H$. We discuss a few possibilities for selecting important rows and columns of $H$ and techniques for constructing good initial guesses for an iterative eigensolver using the approximate eigenvectors returned from the greedy algorithm. We demonstrate the effectiveness of this approach with examples from nuclear quantum many-body calculations and many-body localization studies of quantum spin chains.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1988

A proposed method for enhanced eigen-pair extraction using finite element methods: Theory and application

The paper covers two distinct parts: theory and application. The goal of this work was the reduction of model size with an increase in eigenvalue/vector accuracy. This method is ideal for the condensation of large truss- or beam-type structures. The theoretical approach involves the conversion of a continuum transfer matrix beam element into an 'Exact' dynamic stiffness element. This formulation is implemented in a finite element environment. This results in the need to solve a transcendental eigenvalue problem. Once the eigenvalue is determined the eigenvectors can be reconstructed with any desired spatial precision. No discretization limitations are imposed on the reconstruction. The results of such a combined finite element and transfer matrix formulation is a much smaller FEM eigenvalue problem. This formulation has the ability to extract higher eigenvalues as easily and as accurately as lower eigenvalues. Moreover, one can extract many more eigenvalues/vectors from the model than the number of degrees of freedom in the FEM formulation. Typically, the number of eigenvalues accurately extractable via the 'Exact' element method are at least 8 times the number of degrees of freedom. In contrast, the FEM usually extracts one accurate (within 5 percent) eigenvalue for each 3-4 degrees of freedom. The 'Exact' element results in a 20-30 improvement in the number of accurately extractable eigenvalues and eigenvectors.

Jara-Almonte, J.↗

DOE OSTI2021

Delocalization of a non-Hermitian quantum walk on random media in one dimension

Highlights: • We study the localization-delocalization transition of a non-Hermitian quantum walk. • We find that the phase transition is similar to the one in the Hatano-Nelson model. • All eigenvectors get extended and all eigenvalues become complex at the transition. • This implies that the localization lengths of all eigenvectors are the same. We first review the localization–delocalization transition of a non-Hermitian random tight-binding Anderson model, called the Hatano–Nelson model. We then report a new result for a non-Hermitian extension of a discrete-time quantum walk on a one-dimensional random medium; we numerically find a delocalization transition similar to one of the Hatano–Nelson model. As a common feature to both models, at the transition point, an eigenvector gets delocalized and at the same time the corresponding energy eigenvalue (for the latter quantum-walk model, the imaginary unit times the phase of the eigenvalue of the time-evolution operator) becomes complex. One of the unique properties of the present non-Hermitian quantum walk is that the localization length of all eigenvectors is the same, and thereby all eigenstates simultaneously undergo the delocalization transition and all energy eigenvalues become complex at the same time when we turn up a non-Hermitian parameter.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS1975

Numerical techniques for the linear, nonadiabatic stellar pulsation problem

The linear, nonadiabatic eigenvalue problem is formulated using Castor's method for calculating radial pulsations of stellar models. Both left and right eigenvectors are calculated. Initial eigenvalues for the linear, nonadiabatic solutions are obtained from the adiabatic eigenvalues and left and right eigenvectors. The orthogonality relation is obtained. Simple formulas for the Newton method are given. The iteration procedure is constrained to improve convergence. The Newton method is less satisfactory than the secant method for difficult cases. The linear, nonadiabatic solutions are shown to be sensitive to the number of zones with tau smaller than 2/3, and the value of (P/P sub r) surface or tau (surface). Optimum values can be determined for the number of zones and tau (surface). Application of the method to Population II Cepheids is briefly presented.

Bednarek, T. A.↗

NASA NTRS1993

An efficient procedure for cascade aeroelastic stability determination using nonlinear, time-marching aerodynamic solvers

A numerical eigenvalue problem formulation and a practical calculation procedure for exact eigenvalues and corresponding eigenvectors are developed and applied to a nonlinear, two-dimensional, time-marching full potential solver for cascade aeroelastic stability analysis. This procedure is based on the Lanczos recursive method and it directly calculates stability information about a nonlinear steady state. It is compared to conventional approaches in the frequency and time domains developed earlier and is found to be 100-10.000 times more computationally efficient. Eigenvalue constellations and the flutter results for flow through a cascade SR5 propfan airfoil are presented.

Mahajan, Aparajit J.↗

NASA NTRS1990

Improved solution for system identification equations by Epsilon-Decomposition

Matrix eigenvalue theory is used to examine the source of ill-conditioning in linear algebraic equations. This approach highlights the crucial role played by the zero and near-zero eigenvalues and corresponding eigenvectors of poorly conditioned systems. Insight gained from this approach is used to significantly improve a recently developed solution procedure called Epsilon-Decomposition (E-D). E-D is an efficient alternative to Singular Value Decomposition (SVD) for ill-conditioned systems arising in parameter estimation and system identification studies. The efficiency of the improved E-D over SVD resides in the need to only obtain the zero and near-zero eigenvalues of the coefficient matrix as opposed to all of its eigenvalues and vectors (as required by SVD). Thus, the efficiency of E-D is significant for large matrices with small rank deficiency.

Ojalvo, Irving U.↗

NASA NTRS1972

Buckling and vibration analysis for stiffened orthotropic shells of revolution.

Development of a numerical method, using the multistep integration approach, in which the buckling and vibration analyses are formulated as a succession of linear eigenvalue problems. The method does not require an estimate of the eigenvector, and once an eigenvalue has been converged good estimates for other eigenvalues are automatically available. This is accomplished through the use of an in-core Householder scheme for solution of the eigenvalue problem. Furthermore, since the method uses an eigenvalue solution, the possibility of missing modes is eliminated.

Svalbonas, V.↗

DOE OSTI2024

Superconductor to exciton condensate transition in a model copper-oxide material

Abstract Superconductivity and exciton condensation are fundamental phenomena in condensed matter physics, associated with the condensation of electron–electron and electron–hole pairs, respectively, into coherent quantum states. In this study, we present evidence of a superconductor to exciton condensate transition within the context of the three-band Hubbard model of copper-oxide-like materials. As the electron–electron repulsion increases, the superconducting phase is superseded by exciton condensation. In support of theoretical predictions—not yet realized experimentally—we observe the coexistence of the two condensates in the vicinity of the transition where the quantum states become a superposition of electron–electron and electron–hole condensates. Coexistence is rigorously computed from large eigenvalues and their eigenvectors in both the two-electron reduced density matrix (2-RDM) and the particle-hole RDM, which we obtain from a direct variational ground-state energy minimization with respect to the 2-RDM by semidefinite programming. We further discern that adjacent d orbitals and intervening p orbitals facilitate electron–electron pairing between copper orbitals, thereby supporting the superexchange mechanism for superconductivity. These observations suggest the feasibility of witnessing a superconductor to exciton condensate transition in copper-oxide analogs, bearing significant implications for identifying materials conducive to efficient transport processes.

Schouten, Anna O. (ORCID:0000000264255219)↗

DOE OSTI2022

Fission Matrix Processing Using the MCNP6.3 HDF5 Restart File

This paper describes an approach to interrogating the fission matrix available in the HDF5-formatted restart file (also known as the “runtape” file), which is produced by the upcoming public release of the MCNP R code, version 6.3. The fission matrix, its eigenvalues, and its eigenvectors, are important tools for characterizing fissile systems such as research and power reactors and for accelerating the convergence of the Monte Carlo fission-source site distribution.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2021

Towards Reconstruction of Complex Flow Fields Using Unit Flows

Many complex turbulent flows in nature and engineering can be qualitatively regarded as being constituted of multiple simpler unit flows. The objective of this work is to characterize the coherent structures in such complex flows as a combination of constituent unitary flow structures for the purpose of reduced-order representation. While turbulence is clearly a non-linear phenomenon, we aim to establish the degree to which the optimally weighted superposition of unitary flow structures can represent the complex flow structures. The rationale for investigating such superposition stems from the fact that the large-scale coherent structures are generated by underlying flow instabilities that may be reasonably described using linear analysis. Clearly, the degree of validity of superposition will depend on the flow under consideration. In this work, we take the first step toward establishing a procedure for investigating superposition. Experimental data of single and triple tandem jets in crossflow are used to demonstrate the procedure. A composite triple tandem jet flow field is generated from optimal superposition of single jet data and compared against ‘true’ triple jet data. Direct comparisons between the true and composite fields are made for spatial, temporal, and kinetic energy content. The large-scale features (obtained from proper orthogonal decomposition or POD) of true and composite tandem jet wakes exhibit nearly 70% agreement in terms of modal eigenvector correlation. Corresponding eigenvalues reveal that the kinetic energy of the flow is also emulated with only a slight overprediction. Temporal frequency features are also examined in an effort to completely characterize POD modes. The proposed method serves as a foundation for more rigorous and robust dimensional reduction in complex flows based on unit flow modes.

Kristo, Paul J.↗

NASA NTRS1985

Interactive software for spectral assignment

A new interactive computer software package for eigenvalue/eigenvector assignment using constant state feedback is described. The package consists of ten subprograms, each associated with a specific design objective, accessible from a main control program. Using this package, primary design objectives of assigning eigenvalues and approximating eigenvectors are first achieved. Then secondary design objectives, including modification of specific eigenvector components, reduction in specified elements of the feedback gain matrix, and reduction in eigensystem sensitivity to changes in plant parameters, are addressed. These secondary objectives are achieved by a systematic modification of the assigned eigenvectors in a small region about the initial assignment. In addition, the program implements the use of spectral assignment procedures with reduced-order system models. Program modes are described and illustrated by numerical examples.

Mielke, R. R.↗

NASA NTRS1985

Application of eigenspace techniques to design of aircraft control systems

Eigenspace techniques allow the control system designer to use feedback to place eigenvalues and shape eigenvectors so as to modify closed loop dynamic response characteristics to achieve performance objectives. In this paper the theory of eigenspace design is reviewed, extended and applied to several aircraft control problems.

Liebst, B. S.↗

NASA NTRS1987

A parallel solution for the symmetric Eigenproblem

A completely parallel algorithm for the symmetric eigenproblem AX = Lambda BX is outlined. The algorithm is parallel in the sense that the numerical operations do not occur in a fixed sequence. Therefore, a large number of operations can be programmed to be performed concurrently on a computer with multiple central processing units. The standard symmetric eigenvalue problem AX = Lambda X has the property that the n eigenvalues of the principal submatrix of A of order n are separated by the (n-1) eignvalues of the principal submatrix of order (n-1). The separation property delineated n intervals containing one eigenvalue. Each eigenvalue and corresponding eigenvector can be computed independently. The n eigenproblem calculations can be divided among multiple processing units.

Thurston, Gaylen A.↗

NASA NTRS1988

Attitude determination and parameter estimation using vector observations

Procedures for attitude determination based on Wahba's loss function are generalized to include the estimation of parameters other than the attitude, such as sensor biases. Optimization with respect to the attitude requires either the singular value decomposition of a 3x3 matrix or finding the maximum eigenvalue and corresponding eigenvector of a 4x4 symmetric matrix, but does not require an a priori estimate of the attitude. Optimization with respect to the other parameters employs an iterative approach, which does require an a priori estimate of these parameters. Conventional state estimation methods require a priori estimates of both the parameters and the attitude, while the algorithms presented in this paper always compute the exact optimal attitude for given values of the parameters. The proposed method is shown to give the correct solution of an example problem. An expression for the covariance of the attitude and parameter estimates is derived.

Markley, F. Landis↗