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NASA NTRS1990

Constructing second-order structural models with specified mass submatrix condition numbers

This paper presents a simple new algorithm for constructing second-order models for any given flexible structure, with these models satisfying the constraint that each leading principal submatrix of the mass matrix must have a specified condition number. Now, the effects of rounding errors in practical computation generally increase with increasing condition number, i.e. as the matrix considered approaches singularity. Thus, the new models should prove useful for the systematic testing of the numerical properties of many algorithms in the dynamics and control of flexible structures.

Williams, T.↗

DOE OSTI2022

State preparation and evolution in quantum computing: a perspective from Hamiltonian moments

Quantum algorithms on the noisy intermediate-scale quantum (NISQ) devices are expected to simulate quan- tum systems that are classically intractable to demonstrate quantum advantages. However, the non-negligible gate error on the NISQ devices impedes the conventional quantum algorithms to be implemented. Practical strategies usually exploit hybrid quantum-classical quantum algorithms to demonstrate potentially useful ap- plications of quantum computing in the NISQ era. Among the numerous hybrid quantum-classical algorithms, recent efforts highlight the development of quantum algorithms based upon quantum computed Hamiltonian moments, ?f|Hˆn|f? (n = 1, 2, · · · ), with respect to quantum state |f?. In this tutorial, we will give a brief review of these quantum algorithms with focuses on the typical ways of computing Hamiltonian moments using quantum hardware and improving the accuracy of the estimated state energies based on the quantum computed moments. Furthermore, we will present a tutorial to show how we can measure and compute the Hamiltonian moments of a four-site Heisenberg model, and compute the energy and magnetization of the model utilizing the imaginary time evolution in the real IBM-Q NISQ hardware environment. Along this line, we will further discuss some practical issues associated with these algorithms. We will conclude this tutorial review by overviewing some possible developments and applications in this direction in the near future.

Aulicino, Joseph C.↗

NASA NTRS1986

A computer code for three-dimensional incompressible flows using nonorthogonal body-fitted coordinate systems

In this report, a numerical method for solving the equations of motion of three-dimensional incompressible flows in nonorthogonal body-fitted coordinate (BFC) systems has been developed. The equations of motion are transformed to a generalized curvilinear coordinate system from which the transformed equations are discretized using finite difference approximations in the transformed domain. The hybrid scheme is used to approximate the convection terms in the governing equations. Solutions of the finite difference equations are obtained iteratively by using a pressure-velocity correction algorithm (SIMPLE-C). Numerical examples of two- and three-dimensional, laminar and turbulent flow problems are employed to evaluate the accuracy and efficiency of the present computer code. The user's guide and computer program listing of the present code are also included.

Chen, Y. S.↗

NASA NTRS1984

A comparison of the efficiency of numerical methods for integrating chemical kinetic rate equations

A comparison of the efficiency of several algorithms recently developed for the efficient numerical integration of stiff ordinary differential equations is presented. The methods examined include two general-purpose codes EPISODE and LSODE and three codes (CHEMEQ, CREK1D, and GCKP84) developed specifically to integrate chemical kinetic rate equations. The codes are applied to two test problems drawn from combustion kinetics. The comparisons show that LSODE is the fastest code currently available for the integration of combustion kinetic rate equations. An important finding is that an iterative solution of the algebraic energy conservation equation to compute the temperature can be more efficient than evaluating the temperature by integrating its time-derivative.

Radhakrishnan, K.↗

DOE OSTI2022

Effects of cosine tapering window on quantum phase estimation

Here, we provide a modification to the quantum phase estimation algorithm (QPEA) [Abrams and Lloyd, Phys. Rev. Lett. 83, 5162 (1999); Cleve et al., Proc. R. Soc. A 454, 339 (1998); Nielsen and Chuang, Quantum computation and quantum information, 2002.] inspired by classical windowing methods for spectral density estimation. From this modification we obtain an upper bound in the cost that implies a cubic improvement with respect to the algorithm's error rate. Numerical evaluation of the costs also demonstrates an improvement. Moreover, with similar techniques, we detail an iterative projective measurement method for ground state preparation that gives an exponential improvement over previous bounds using QPEA. Numerical tests that confirm the expected scaling behavior are also obtained. For these numerical tests we have used a lattice Thirring model as testing ground. Using well-known perturbation theory results, we also show how to more appropriately estimate the cost scaling with respect to state error instead of evolution operator error.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

Solving the homogeneous Bethe-Salpeter equation with a quantum annealer

The homogeneous Bethe-Salpeter equation (hBSE), describing a bound system in a genuinely relativistic quantum-field theory framework, was solved for the first time by using a D-Wave quantum annealer. After applying standard techniques of discretization, the hBSE, in ladder approximation, can be formally transformed in a generalized eigenvalue problem (GEVP), with two square matrices: one symmetric and the other nonsymmetric. The latter matrix poses the challenge of obtaining a suitable formal approach for investigating the GEVP by means of a quantum annealer, i.e., to recast it as a quadratic unconstrained binary optimization problem. A broad numerical analysis of the proposed algorithms, applied to matrices of dimension up to 64, was carried out by using both the simulated-annealing package and the D-Wave . The numerical results very nicely compare with those obtained with standard classical algorithms, and also show interesting scalability features. Published by the American Physical Society 2024

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2020

A space-time parallel algorithm with adaptive mesh refinement for computational fluid dynamics

This work describes a space-time parallel algorithm with space-time adaptive mesh refinement (AMR). AMR with subcycling is added to multigrid reduction-in-time (MGRIT) in order to provide solution efficient adaptive grids with a reduction in work performed on coarser grids. This algorithm is achieved by integrating two software libraries: XBraid (Parallel time integration with multigrid. https://computation.llnl.gov/projects/parallel-timeintegration-multigrid) and Chombo (Chombo software package for AMR applications—design document, 2014). The former is a parallel time integration library using multigrid and the latter is a massively parallel structured AMR library. Employing this adaptive space-time parallel algorithm is Chord (Comput Fluids 123:202–217, 2015), a computational fluid dynamics (CFD) application code for solving compressible fluid dynamics problems. For the same solution accuracy, speedups are demonstrated from the use of space-time parallelization over the time-sequential integration on Couette flow and Stokes’ second problem. On a transient Couette flow case, at least a 1.5× speedup is achieved, and with a time periodic problem, a speedup of up to 13.7× over the time-sequential case is obtained. In both cases, the speedup is achieved by adding processors and exploring additional parallelization in time. The numerical experiments show the algorithm is promising for CFD applications that can take advantage of the time parallelism. Future work will focus on improving the parallel performance and providing more tests with complex fluid dynamics to demonstrate the full potential of the algorithm.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Iterated projected position algorithm for constructing exponentially localized generalized Wannier functions for periodic and nonperiodic insulators in two dimensions and higher

Localized bases play an important role in understanding electronic structure. In periodic insulators, a natural choice of localized basis is given by the Wannier functions which depend on a choice of unitary transform known as a gauge transformation. Over the past few decades, there have been many works that have focused on optimizing the choice of the gauge so that the corresponding Wannier functions are maximally localized or reflect some symmetry of the underlying system. In this work, we consider fully nonperiodic materials where the usual Wannier functions are not well defined and gauge optimization is impractical. To tackle the problem of calculating exponentially localized generalized Wannier functions in both periodic and nonperiodic systems, we discuss the ‘iterated projected position (IPP)” algorithm. Here, the IPP algorithm is based on matrix diagonalization and therefore unlike optimization-based approaches, it does not require initialization and cannot get stuck at a local minimum. Furthermore, the IPP algorithm is guaranteed by a rigorous analysis to produce exponentially localized functions under certain mild assumptions. We numerically demonstrate that the IPP algorithm can be used to calculate exponentially localized bases for the Haldane model, the Kane-Mele model (in both Z 2 invariant even and Z 2 invariant odd phases), and the p x + ip y model on a quasicrystal lattice.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1994

Algorithms For Integrating Nonlinear Differential Equations

Improved algorithms developed for use in numerical integration of systems of nonhomogenous, nonlinear, first-order, ordinary differential equations. In comparison with integration algorithms, these algorithms offer greater stability and accuracy. Several asymptotically correct, thereby enabling retention of stability and accuracy when large increments of independent variable used. Accuracies attainable demonstrated by applying them to systems of nonlinear, first-order, differential equations that arise in study of viscoplastic behavior, spread of acquired immune-deficiency syndrome (AIDS) virus and predator/prey populations.

Freed, A. D.↗

NASA NTRS2012

Physics of Acoustic Radiation from Jet Engine Inlets

Numerical simulations of acoustic radiation from a jet engine inlet are performed using advanced computational aeroacoustics (CAA) algorithms and high-quality numerical boundary treatments. As a model of modern commercial jet engine inlets, the inlet geometry of the NASA Source Diagnostic Test (SDT) is used. Fan noise consists of tones and broadband sound. This investigation considers the radiation of tones associated with upstream propagating duct modes. The primary objective is to identify the dominant physical processes that determine the directivity of the radiated sound. Two such processes have been identified. They are acoustic diffraction and refraction. Diffraction is the natural tendency for an acoustic wave to follow a curved solid surface as it propagates. Refraction is the turning of the direction of propagation of sound waves by mean flow gradients. Parametric studies on the changes in the directivity of radiated sound due to variations in forward flight Mach number and duct mode frequency, azimuthal mode number, and radial mode number are carried out. It is found there is a significant difference in directivity for the radiation of the same duct mode from an engine inlet when operating in static condition and in forward flight. It will be shown that the large change in directivity is the result of the combined effects of diffraction and refraction.

Tam, Christopher K. W.↗

DOE OSTI2020

A Method for Dimensionally Adaptive Sparse Trigonometric Interpolation of Periodic Functions

We present a method for dimensionally adaptive sparse trigonometric interpolation of multidimensional periodic functions belonging to a smoothness class of finite order. This method targets applications where periodicity must be preserved and the precise anisotropy is not known a priori. To the authors' knowledge, this is the first instance of a dimensionally adaptive sparse interpolation algorithm that uses a trigonometric interpolation basis. The motivating application behind this work is the adaptive approximation of a multi-input model for a molecular potential energy surface (PES) where each input represents an angle of rotation. Our method is based on an anisotropic quasi-optimal estimate for the decay rate of the Fourier coefficients of the model; a least-squares fit to the coefficients of the interpolant is used to estimate the anisotropy. Thus, our adaptive approximation strategy begins with a coarse isotropic interpolant, which is gradually refined using the estimated anisotropic rates. The procedure takes several iterations where ever-more accurate interpolants are used to generate ever-improving anisotropy rates. We present several numerical examples of our algorithm where the adaptive procedure successfully recovers the theoretical “best” convergence rate, including an application to a periodic PES approximation. An open-source implementation of our algorithm resides in the Tasmanian UQ library developed at Oak Ridge National Laboratory.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1991

Dynamical approach study of spurious steady-state numerical solutions of nonlinear differential equations. I - The dynamics of time discretization and its implications for algorithm development in computational fluid dynamics

Spurious stable as well as unstable steady state numerical solutions, spurious asymptotic numerical solutions of higher period, and even stable chaotic behavior can occur when finite difference methods are used to solve nonlinear differential equations (DE) numerically. The occurrence of spurious asymptotes is independent of whether the DE possesses a unique steady state or has additional periodic solutions and/or exhibits chaotic phenomena. The form of the nonlinear DEs and the type of numerical schemes are the determining factor. In addition, the occurrence of spurious steady states is not restricted to the time steps that are beyond the linearized stability limit of the scheme. In many instances, it can occur below the linearized stability limit. Therefore, it is essential for practitioners in computational sciences to be knowledgeable about the dynamical behavior of finite difference methods for nonlinear scalar DEs before the actual application of these methods to practical computations. It is also important to change the traditional way of thinking and practices when dealing with genuinely nonlinear problems. In the past, spurious asymptotes were observed in numerical computations but tended to be ignored because they all were assumed to lie beyond the linearized stability limits of the time step parameter delta t. As can be seen from the study, bifurcations to and from spurious asymptotic solutions and transitions to computational instability not only are highly scheme dependent and problem dependent, but also initial data and boundary condition dependent, and not limited to time steps that are beyond the linearized stability limit.

Yee, H. C.↗

NASA NTRS1990

Entry vehicle performance analysis and atmospheric guidance algorithm for precision landing on Mars

Future missions to Mars may require pin-point landing precision, possibly on the order of tens of meters. The ability to reach a target while meeting a dynamic pressure constraint to ensure safe parachute deployment is complicated at Mars by low atmospheric density, high atmospheric uncertainty, and the desire to employ only bank angle control. The vehicle aerodynamic performance requirements and guidance necessary for 0.5 to 1.5 lift drag ratio vehicle to maximize the achievable footprint while meeting the constraints are examined. A parametric study of the various factors related to entry vehicle performance in the Mars environment is undertaken to develop general vehicle aerodynamic design requirements. The combination of low lift drag ratio and low atmospheric density at Mars result in a large phugoid motion involving the dynamic pressure which complicates trajectory control. Vehicle ballistic coefficient is demonstrated to be the predominant characteristic affecting final dynamic pressure. Additionally, a speed brake is shown to be ineffective at reducing the final dynamic pressure. An adaptive precision entry atmospheric guidance scheme is presented. The guidance uses a numeric predictor-corrector algorithm to control downrange, an azimuth controller to govern crossrange, and analytic control law to reduce the final dynamic pressure. Guidance performance is tested against a variety of dispersions, and the results from selected tests are presented. Precision entry using bank angle control only is demonstrated to be feasible at Mars.

Dieriam, Todd A.↗

NASA NTRS1989

Stable Kalman filters for processing clock measurement data

Kalman filters have been used for some time to process clock measurement data. Due to instabilities in the standard Kalman filter algorithms, the results have been unreliable and difficult to obtain. During the past several years, stable forms of the Kalman filter have been developed, implemented, and used in many diverse applications. These algorithms, while algebraically equivalent to the standard Kalman filter, exhibit excellent numerical properties. Two of these stable algorithms, the Upper triangular-Diagonal (UD) filter and the Square Root Information Filter (SRIF), have been implemented to replace the standard Kalman filter used to process data from the Deep Space Network (DSN) hydrogen maser clocks. The data are time offsets between the clocks in the DSN, the timescale at the National Institute of Standards and Technology (NIST), and two geographically intermediate clocks. The measurements are made by using the GPS navigation satellites in mutual view between clocks. The filter programs allow the user to easily modify the clock models, the GPS satellite dependent biases, and the random noise levels in order to compare different modeling assumptions. The results of this study show the usefulness of such software for processing clock data. The UD filter is indeed a stable, efficient, and flexible method for obtaining optimal estimates of clock offsets, offset rates, and drift rates. A brief overview of the UD filter is also given.

Clements, P. A.↗

NASA NTRS2002

Efficient Low Dissipative High Order Schemes for Multiscale MHD Flows

Accurate numerical simulations of complex multiscale compressible viscous flows, especially high speed turbulence combustion and acoustics, demand high order schemes with adaptive numerical dissipation controls. Standard high resolution shock-capturing methods are too dissipative to capture the small scales and/or long-time wave propagations without extreme grid refinements and small time steps. An integrated approach for the control of numerical dissipation in high order schemes for the compressible Euler and Navier-Stokes equations has been developed and verified by the authors and collaborators. These schemes are suitable for the problems in question. Basically, the scheme consists of sixth-order or higher non-dissipative spatial difference operators as the base scheme. To control the amount of numerical dissipation, multiresolution wavelets are used as sensors to adaptively limit the amount and to aid the selection and/or blending of the appropriate types of numerical dissipation to be used. Magnetohydrodynamics (MHD) waves play a key role in drag reduction in highly maneuverable high speed combat aircraft, in space weather forecasting, and in the understanding of the dynamics of the evolution of our solar system and the main sequence stars. Although there exist a few well-studied second and third-order high-resolution shock-capturing schemes for the MHD in the literature, these schemes are too diffusive and not practical for turbulence/combustion MHD flows. On the other hand, extension of higher than third-order high-resolution schemes to the MHD system of equations is not straightforward. Unlike the hydrodynamic equations, the inviscid MHD system is non-strictly hyperbolic with non-convex fluxes. The wave structures and shock types are different from their hydrodynamic counterparts. Many of the non-traditional hydrodynamic shocks are not fully understood. Consequently, reliable and highly accurate numerical schemes for multiscale MHD equations pose a great challenge to algorithm development. In addition, controlling the numerical error of the divergence free condition of the magnetic fields for high order methods has been a stumbling block. Lower order methods are not practical for the astrophysical problems in question. We propose to extend our hydrodynamics schemes to the MHD equations with several desired properties over commonly used MHD schemes.

Sjoegreen, Bjoern↗

NASA NTRS1988

Analysis of long term heart rate variability: methods, 1/f scaling and implications

The use of spectral techniques to quantify short term heart rate fluctuations on the order of seconds to minutes has helped define the autonomic contributions to beat-to-beat control of heart rate. We used similar techniques to quantify the entire spectrum (0.00003-1.0 Hz) of heart rate variability during 24 hour ambulatory ECG monitoring. The ECG from standard Holter monitor recordings from normal subjects was sampled with the use of a phase locked loop, and a heart rate time series was constructed at 3 Hz. Frequency analysis of the heart rate signal was performed after a nonlinear filtering algorithm was used to eliminate artifacts. A power spectrum of the entire 24 hour record revealed power that was inversely proportional to frequency, 1/f, over 4 decades from 0.00003 to 0.1 Hz (period approximately 10 hours to 10 seconds). Displaying consecutive spectra calculated at 5 minute intervals revealed marked variability in the peaks at all frequencies throughout the 24 hours, probably accounting for the lack of distinct peaks in the spectra of the entire records.

Non-NASA Center↗

NASA NTRS1987

Comparison of two numerical techniques for aerodynamic model identification

An algorithm, called the Minimal Residual QR algorithm, is presented to solve subset regression problems. It is shown that this scheme can be used as a numerically reliable implementation of the stepwise regression technique, which is widely used to identify an aerodynamic model from flight test data. This capability as well as the numerical superiority of this scheme over the stepwise regression technique is demonstrated in an experimental simulation study.

Verhaegen, M. H.↗

DOE OSTI2026

A simple fourth order propagator based on the Magnus expansion in the Liouville space: Application to a Λ-system and assessment of the rotating wave approximation

A simple fourth-order propagator [Ture and Jang, J. Phys. Chem. A 128, 2871 (2024)] based on the Magnus expansion is extended to the Liouville space for both closed-system and Lindbladian open-system quantum dynamics. For both dynamics, commutator free versions of fourth-order propagators are provided as well. These propagators are then applied to the dynamics of a driven Λ-system, where Lindblad terms represent the effect of a photonic bath. For both dynamics, the accuracy of the rotating wave approximation (RWA) for the matter–radiation interaction is assessed. We confirmed reasonable performance of RWA for weak and resonant fields. However, small errors appear for moderate fields and substantial errors can be found for strong fields where coherent population trapping can still be expected. We also found that the presence of bath for open-system quantum dynamics consistently reduces the errors of the RWA. These results provide quantitative information on how the RWA breaks down beyond weak field or for non-resonant cases. Major results are benchmarked against results of our sixth-order ME-based propagator. Finally, we also provide numerical comparison of our algorithms with other fourth-order algorithms for the Λ-system. These confirm reasonable performance of our simple propagators and the improvement gained through commutator-free expressions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗