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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

The parameterized preconditioner for the generalized saddle point problems from the incompressible Navier–Stokes equations

A parameterized preconditioner is proposed for the generalized saddle point problems arising from the incompressible Navier–Stokes equations. The eigenvalues and eigenvectors of the preconditioned matrix are analyzed. Numerical results show that the proposed preconditioner is efficient to accelerate the convergence rate of Krylov subspace methods, such as GMRES method.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Computing molecular excited states on a D-Wave quantum annealer

Abstract The possibility of using quantum computers for electronic structure calculations has opened up a promising avenue for computational chemistry. Towards this direction, numerous algorithmic advances have been made in the last five years. The potential of quantum annealers, which are the prototypes of adiabatic quantum computers, is yet to be fully explored. In this work, we demonstrate the use of a D-Wave quantum annealer for the calculation of excited electronic states of molecular systems. These simulations play an important role in a number of areas, such as photovoltaics, semiconductor technology and nanoscience. The excited states are treated using two methods, time-dependent Hartree–Fock (TDHF) and time-dependent density-functional theory (TDDFT), both within a commonly used Tamm–Dancoff approximation (TDA). The resulting TDA eigenvalue equations are solved on a D-Wave quantum annealer using the Quantum Annealer Eigensolver (QAE), developed previously. The method is shown to reproduce a typical basis set convergence on the example $$\hbox {H}_2$$ H 2 molecule and is also applied to several other molecular species. Characteristic properties such as transition dipole moments and oscillator strengths are computed as well. Three potential energy profiles for excited states are computed for $$\hbox {NH}_3$$ NH 3 as a function of the molecular geometry. Similar to previous studies, the accuracy of the method is dependent on the accuracy of the intermediate meta-heuristic software called qbsolv.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Identification of multiple eigenmode growth rates towards real time detection in DIII-D and KSTAR tokamak plasmas

Abstract The successful application of three-dimensional (3D) magnetohydrodynamic (MHD) spectroscopy enables us to identify the multi-mode eigenvalues in DIII-D and KSTAR tokamak experiments with stable plasmas. The temporal evolution of the multi-modes’ stabilities have been detected. The new method is numerically efficient allowing the real time detection of MHD modes’ stabilities during the discharge. The method performs active detection of the plasma stability by utilizing the upper and lower rows of internal non-axisymmetric coils to apply a wide variety of 3D fields. Multi-mode eigenvalues are extracted using subspace system identification of the plasma response measured by 3D-field magnetic sensors distributed at different poloidal locations. The equivalence of this new method with the one introduced by Wang (2019 Nucl. Fusion 59 024001) has been numerically corroborated. The more robust and efficient calculation developed here will enable real time monitoring of the plasma stability based on the extracted eigenvalues of stable modes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Normal modes, rotational inertia, and thermal fluctuations of trapped ion crystals

The normal modes of a trapped ion crystal are derived using an approach based on the Hermitian properties of the system’s dynamical matrix. This method is equivalent to the standard Bogoliubov method, but for classical systems it is arguably simpler and more general in that canonical coordinates are not necessary. The theory is developed for stable, unstable, and neutrally-stable systems. The method is then applied to ion crystals in a Penning trap. Reduced eigenvalue problems for the case of large applied magnetic field are developed, for which the spectrum breaks into E x B drift modes, axial modes, and cyclotron modes. Thermal fluctuation levels in these modes are analyzed and shown to be consistent with the Bohr-van-Leeuwen theorem, provided that neutrally-stable modes associated with crystal rotations are included in the analysis. An expression for the rotational inertia of the crystal is derived, and a magnetic contribution to this inertia, which dominates in large magnetic fields, is described. An unusual limit is discovered for the special case of spherically-symmetric confinement, in which the rotational inertia does not exist and changes in angular momentum leave the rotation frequency unaffected.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Toward a QUBO-Based Density Matrix Electronic Structure Method

Density matrix electronic structure theory is used in many quantum chemistry methods to “alleviate” the computational cost that arises from directly using wave functions. Although density matrix based methods are computationally more efficient than wave function based methods, significant computational effort is involved. Because the Schrödinger equation needs to be solved as an eigenvalue problem, the time-to-solution scales cubically with the system size in mean-field type approaches such as Hartree–Fock and density functional theory and is solved as many times in order to reach charge or field self-consistency. We hereby propose and study a method to compute the density matrix by using a quadratic unconstrained binary optimization (QUBO) solver. This method could be useful to solve the problem with quantum computers and, more specifically, quantum annealers. Our proposed approach is based on a direct construction of the density matrix using a QUBO eigensolver. We explore the main parameters of the algorithm focusing on precision and efficiency. We show that, while direct construction of the density matrix using a QUBO formulation is possible, the efficiency and precision have room for improvement. Moreover, calculations performed with quantum annealing on D-Wave’s new Advantage quantum computer are compared with results obtained with classical simulated annealing, further highlighting some problems of the proposed method. Finally, we also suggest alternative methods that could lead to a more efficient QUBO-based density matrix construction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

The generalized double shift-splitting preconditioner for nonsymmetric generalized saddle point problems from the steady Navier–Stokes equations

In this paper, a generalized double shift-splitting (GDSS) preconditioner induced by a newmatrix splitting method is proposed and implemented for nonsymmetric generalized saddle point problems having a nonsymmetric positive definite (1,1)-block and a positive definite (2,2)-block. Detailed theoretical analysis of the iteration matrix is provided to show the GDSS method, which corresponds to the GDSS preconditioner, is unconditionally convergent. Additionally,a deteriorated GDSS (DGDSS) method is proposed. It is shown that, with suitable choice of parameter matrix, the DGDSS preconditioned matrix has an eigenvalue at 1 with multiplicity n,and the other m eigenvalues are of the form1−λwith|λ| < 1,independently of the Schur complement matrix related. Finally, numerical experiments arising from a model Navier–Stokes problem are provided to validate and illustrate the effectiveness of the proposed preconditioner, with which a faster convergence for Krylov subspace iteration methods can be achieved.

42 ENGINEERING↗
DOE OSTI2020

Block Krylov Subspace Methods for Functions of Matrices II: Modified Block FOM

We analyze an expansion of the generalized block Krylov subspace framework of [Electron. Trans. Numer. Anal., 47 (2017), pp. 100--126]. This expansion allows the use of low-rank modifications of the matrix projected onto the block Krylov subspace and contains, as special cases, the block GMRES method and the new block Radau--Arnoldi method. Within this general setting, we present results that extend the interpolation property from the nonblock case to a matrix polynomial interpolation property for the block case, and we relate the eigenvalues of the projected matrix to the latent roots of these matrix polynomials. Some error bounds for these modified block FOM methods for solving linear systems are presented. We then show how cospatial residuals can be preserved in the case of families of shifted linear block systems. This result is used to derive computationally practical restarted algorithms for block Krylov approximations that compute the action of a matrix function on a set of several vectors simultaneously. Finally, we prove some error bounds and present numerical results showing that two modifications of FOM, the block harmonic and the block Radau--Arnoldi methods for matrix functions, can significantly improve the convergence behavior.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Localized Modes Due to Defects in High Contrast Periodic Media Via Two-Scale Homogenization

The spectral problem for an infinite periodic medium perturbed by a compact defect is considered. For a high contrast small ε-size periodicity and a finite size defect we consider the critical ε{sup 2}-scaling for the contrast. We employ two-scale homogenization for deriving asymptotically explicit limit equations for the localized modes and associated eigenvalues. Those are expressed in terms of the eigenvalues and eigenfunctions of a perturbed version of a two-scale limit operator introduced by V. V. Zhikov with an emergent explicit nonlinear dependence on the spectral parameter for the spectral problem at the macroscale. Using the method of asymptotic expansions supplemented by a high contrast boundary layer analysis, we establish the existence of the actual eigenvalues near the eigenvalues of the limit operator, with “ε square root” error bounds. An example for circular or spherical defects in a periodic medium with isotropic homogenized properties is given.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Scalar field in Reissner–Nordström spacetime: Bound state and scattering state (with appendix on eliminating oscillation in partial sum approximation of periodic function)

Highlights: • Bound-state and scattering-state solutions of massive scalar fields in R-N spacetime. • Bound-state wave functions and eigenvalues of massive scalar fields in R-N spacetime. • Solving explicit expressions of scattering phase shifts by integral equation methods. • Introducing tortoise coordinates for R-N spacetime. • Eliminating oscillations in the partial sum approximation of periodic functions. In this paper, we solve the massive scalar field in the Reissner–Nordström spacetime. The scalar field in the Reissner–Nordström spacetime has both bound states and scattering states. For bound states, we solve the bound-state wave function and the eigenvalue spectrum. For scattering states, we solve the scattering wave function and give an explicit expression for scattering phase shift by the integral equation method. Especially, we introduce the tortoise coordinate for the Reissner–Nordström spacetime. Moreover, in the calculation of scattering cross sections, we encounter a difficulty in partial sum approximation. If the sum of partial waves cannot be performed exactly, one has to turn to the partial sum approximation which approximates a function by the first several terms of the series. However, in the partial sum approximation there exists an incorrect oscillation which cannot be eliminated by keeping more terms. In the appendix we suggest an approach for eliminating such oscillations in the partial sum.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Method to provide meta-stable operation of a DC microgrid comprising a pulsed load

A Hamiltonian surface shaping power flow control (HSSPFC) method is used to analyze the meta-stability and adjust pulsed power loads on a DC electric power distribution network. Pulsed power loads are nonlinear, time-variant systems that cause nonlinear limit-cycles. During the on periods of a pulsed load, the system can be in an unstable state and is damped back to stability during the off state of the load. Therefore, over the entire period of the pulse the system may only be assessed as meta-stable. As shown through simulation, HIL and hardware results, the HSSPFC method is more accurate than the other small-signal approaches, such as Eigenvalues, Nyquist, and Floquet theory, and can reveal important details about the transient responses and performance.

Wilson, David G.↗
DOE OSTI2020

Novel strategies for modal-based structural material identification

Here, we present modal-based methods for model calibration in structural dynamics, and address several key challenges in the solution of gradient-based optimization problems with eigenvalues and eigenvectors, including the solution of singular Helmholtz problems encountered in sensitivity calculations, non-differentiable objective functions caused by mode swapping during optimization, and cases with repeated eigenvalues. Unlike previous literature that relied on direct solution of the eigenvector adjoint equations, we present a parallel iterative domain decomposition strategy (Adjoint Computation via Modal Superposition with Truncation Augmentation) for the solution of the singular Helmholtz problems. For problems with repeated eigenvalues we present a novel Mode Separation via Projection algorithm, and in order to address mode swapping between inverse iterations we present a novel Injective mode ordering metric. We present the implementation of these methods in a massively parallel finite element framework with the ability to use measured modal data to extract unknown structural model parameters from large complex problems. A series of increasingly complex numerical examples are presented that demonstrate the implementation and performance of the methods in a massively parallel finite element framework [7], [5], using gradient-based optimization techniques in the Rapid Optimization Library (ROL) [21].

36 MATERIALS SCIENCE↗
DOE OSTI2021

Algebraic Multigrid with Optimal Interpolation and Adaptive Smoothers (Final Report)

The project team continued with work on developing new bootstrap AMG techniques for solving symmetric and non-symmetric PDE systems. The focus of this work is to derive more reliable measures of the quality of the coarse space set than the convergence rate of the standard F-relaxation form of CR and a more robust form of interpolation than the so-called ideal form. We have successfully derived a sharp variant of CR that gives the precise convergence rate of the two-grid method using this optimal interpolation and, in addition, we derived a new Generalized Bootstrap AMG setup algorithm that uses as its main tool a multilevel eigensolver for the generalized eigenvalue problem involving the system matrix and the symmetrized smoother. In addition, the approach allows for general block smoothers with overlap. We have applied the method to scalar diffusion problems, linear elasticity, and Maxwell’s and the method shows marked improvements over existing AMG methods for these problems. In addition, the team worked with CASC members on new forms of ideal AMG interpolation.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Tunable phononic bandgap materials designed via topology optimization

Topology optimization is used to design phononic bandgap materials that are tunable by mechanical deformation. A periodic media is considered, which due to the assumption of length scale separation, allows the dispersion relations to be obtained by analyzing a single unit cell subjected to Floquet–Bloch boundary conditions. A finite macroscopic deformation is applied to the unit cell to affect its geometry and hence dispersion. We tune the dispersion–deformation relation to our liking by solving a topology optimization problem using nonlinear programming. The adjoint method is employed to compute the sensitivities, and the non-differentiability of degenerate eigenvalues is avoided using symmetric polynomials. Several tunable phononic crystal designs are presented. Also, a verification analysis is performed, wherein the optimized design is interpreted and analyzed using a conforming finite element mesh.

42 ENGINEERING↗
DOE OSTI2022

From Event Data to Wind Power Plant DQ Admittance and Stability Risk Assessment

This paper presents a dynamic event data-based stability risk assessment method for power grids with high penetrations of inverter-based resources (IBRs). This method relies on obtaining the IBRs' DQ admittance through dynamic event data and computing the system's eigenvalues based on the admittance models. Two critical technologies are employed in this research, including time-domain and frequency-domain data fitting and dq-frame voltage and current signal derivation. The first technology is key to obtaining the s-domain expressions from the transient response data, and the s-domain DQ admittance model from the frequency-domain measurements. The second technology is key to obtaining the dq-frame voltage and current signals from either the three-phase instantaneous measurements or the phasor measurement unit (PMU) data. The method is illustrated using data generated from a Type-4 wind power plant modeled in PSCAD. This paper demonstrates the technical feasibility of the proposed approach.

17 WIND ENERGY↗
DOE OSTI2021

Self-interaction-corrected Kohn–Sham effective potentials using the density-consistent effective potential method

Density functional theory (DFT) and beyond-DFT methods are often used in combination with photoelectron spectroscopy to obtain physical insights into the electronic structure of molecules and solids. The Kohn–Sham eigenvalues are not electron removal energies except for the highest occupied orbital. The eigenvalues of the highest occupied molecular orbitals often underestimate the electron removal or ionization energies due to the self-interaction (SI) errors in approximate density functionals. Here, we adapt and implement the density-consistent effective potential method of Kohut, Ryabinkin, and Staroverov (2014) to obtain SI-corrected local effective potentials from the SI-corrected Fermi–Löwdin orbitals and density in the Fermi–Löwdin orbital self-interaction correction scheme. The implementation is used to obtain the density of states (photoelectron spectra) and HOMO–LUMO gaps for a set of molecules and polyacenes. Good agreement with experimental values is obtained compared to a range of SI uncorrected density functional approximations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Discrete Green’s functions and spectral graph theory for computationally efficient thermal modeling

Here, this work concerns solutions of the heat equation with the spectral graph method, for which the temperature is defined at discrete points in the domain and the spatial relationship among the points is described by a graph. The heat equation on the graph is solved using matrix techniques involving the eigenvectors and eigenvalues of the Laplacian matrix. The spectral graph approach precludes the computationally intensive meshing and numerous time-integration steps of the finite element method. In the present work, the spectral graph method is extended to include heat loss at the boundaries with a generalized boundary condition, and physics-based edge weights are introduced which simplify the calibration process. From this approach a discrete Green’s function is defined which allows for solutions under a variety of heating conditions including: space-varying initial conditions; time-and-space varying internal heating; and, time-and-space-varying heating at boundaries of type 1 (Dirichlet), type 2 (Neumann) and type 3 (Robin). Results are provided for benchmark heat transfer problems in one spatial dimension and in three spatial dimensions, and verification is provided by comparison with exact analytical solutions and finite difference solutions. The spectral graph method converges within 0.4% error of the analytical solution. The practical utility of the approach is demonstrated by thermal simulation of a multilayer additive manufacturing process. The spectral graph results are compared to experimentally-obtained temperature data for two metal parts, with error less than 5% of the experimental measurements, with computation time less than one minute on a desktop computer.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Steady detonation propagation in thin channels with strong confinement

We examine asymptotically the dynamics of two-dimensional, steady detonation wave propagation and failure for a strongly confined high explosive (HE), in which the width of the explosive is small relative to the reaction zone length. An energy balance equation is derived, which shows how the longitudinal acceleration of subsonic flow behind the detonation shock is influenced both by chemical reaction and by the effects of HE boundary streamline deflection, specifically via the induced rate of change of mass flux through the detonation wave. The latter serves to either counteract or reinforce the acceleration of longitudinal flow, depending on the sign of the gradient of the boundary streamline deflection at the detonation shock. The analysis is valid for general equations of state and chemical reaction rates in the HE. The asymptotically derived form of the energy equation represents an eigenvalue problem for the determination of the steady detonation propagation speed, solved via a shooting method. We explore specific results for ideal and stiffened equations of state, along with a pressure-dependent reaction rate for which changes in the pressure exponent and reaction order are also studied. We consider the influences of both straight and curved HE boundary streamline shapes. The asymptotic analysis reveals significant physical insights into how detonation propagation and failure are affected by strong confinement.

42 ENGINEERING↗
DOE OSTI2018

General Improvements to the MCNP Alpha-Eigenvalue Solver

In this document, a new algorithm for computing the α-eigenvalue is implemented and tested in MCNP. The algorithm follows the traditional k-α method in which neutrons are followed from birth until fission in batches. During this simulation, a number of tallies are performed which are derived from integrating the transport equation over all phase space. These new tallies along with the collapsed transport equation are used to compute a physically valid α with or without delayed neutrons. The performance and accuracy of the method is then tested, in which it is found that the new algorithm typically out- performs the current implementation while also representing a more complete physical picture. Through a convergence analysis, it was found that many simple test problems had unexpectedly large biases for reasonable quantities of neutrons per batch. This occurred with both the old and the new algorithm. However, the tally method had lower biases for all problems tested. Special implementation considerations are also discussed.

97 MATHEMATICS AND COMPUTING↗