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A Look at the Truths and Misconceptions of the Variational Quantum Eigensolver and the Implications of Overparameterization

In this work, we investigate loss landscapes of the variational quantum eigensolver (VQE) by quantifying the number of local minima through empirical analyses. We focus on minimal models in chemistry and physics so that we can do a complete analysis using more computationally expensive tools. We employ Hessian eigenvalue calculations and the nudged elastic band algorithm to characterize these landscapes. Our results expand upon the existing literature by highlighting the optimization challenges faced by VQE. We find that, as the number of parameters in our ansatz increases, the number of basins increases while the corresponding loss function values converge toward the global minimum value. This observation implies that overparameterization may lead to an ``effective convexity'' in VQE loss landscapes, a phenomenon supported by theoretical and numerical work in classical machine learning.

quantum computing↗

NASA NTRS1978

Radiative transfer calculated from a Markov chain formalism

The theory of Markov chains is used to formulate the radiative transport problem in a general way by modeling the successive interactions of a photon as a stochastic process. Under the minimal requirement that the stochastic process is a Markov chain, the determination of the diffuse reflection or transmission from a scattering atmosphere is equivalent to the solution of a system of linear equations. This treatment is mathematically equivalent to, and thus has many of the advantages of, Monte Carlo methods, but can be considerably more rapid than Monte Carlo algorithms for numerical calculations in particular applications. We have verified the speed and accuracy of this formalism for the standard problem of finding the intensity of scattered light from a homogeneous plane-parallel atmosphere with an arbitrary phase function for scattering. Accurate results over a wide range of parameters were obtained with computation times comparable to those of a standard 'doubling' routine. The generality of this formalism thus allows fast, direct solutions to problems that were previously soluble only by Monte Carlo methods. Some comparisons are made with respect to integral equation methods.

Esposito, L. W.↗

NASA NTRS1981

Computation of simple three-dimensional wing-vortex interaction in transonic flow

An implicit delta form finite-difference algorithm for Euler equations in conservation law form has been used in preliminary calculations of three-dimensional wing-vortex interactions. Both steady and unsteady transonic flow wing-vortex interactions are computed. The computations themselves are meant to guide upcoming wind tunnel experiments of the same flow field. Various modifications to the numerical method that are intended to improve computational efficiency are also described and tested in both two- and three-dimensions.

Srinivasan, G. R.↗

NASA NTRS1982

Aerothermal modeling

The objectives, approach, and status of a program to develop the computational fluid dynamics tools needed to improve combustor design and analysis are outlined. The calculation procedure selected consists of a finite difference solution of the time averaged, steady state, primitive variable, elliptic form of the Reynolds equations. Standard TEACH type numerics are used to solve the resulting equations. These include hybrid differencing, SIMPLE algorithm for the pressure field, line by line iterative solution using the ADI method and the tridiagonal matrix algorithm (TDMA). Convergence is facilitated by using under relaxation. The physical processes are modeled by a two equation eddy viscosity model for turbulence; combustion is represented by a simple, irreversible, one step chemical reaction whose rate is influenced only by the time scale of the turbulence. The model evaluation procedure is also described.

Sturgess, G. J.↗

NASA NTRS1989

Studies in astronomical time series analysis. III - Fourier transforms, autocorrelation functions, and cross-correlation functions of unevenly spaced data

This paper develops techniques to evaluate the discrete Fourier transform (DFT), the autocorrelation function (ACF), and the cross-correlation function (CCF) of time series which are not evenly sampled. The series may consist of quantized point data (e.g., yes/no processes such as photon arrival). The DFT, which can be inverted to recover the original data and the sampling, is used to compute correlation functions by means of a procedure which is effectively, but not explicitly, an interpolation. The CCF can be computed for two time series not even sampled at the same set of times. Techniques for removing the distortion of the correlation functions caused by the sampling, determining the value of a constant component to the data, and treating unequally weighted data are also discussed. FORTRAN code for the Fourier transform algorithm and numerical examples of the techniques are given.

Scargle, Jeffrey D.↗

NASA NTRS1996

Challenges and Accomplishments of Viscous Incompressible Flow Computations in Aerospace and Beyond

Recent progress in incompressible Navier-Stokes solution methods will be presented. Discussions are focused on the methods designed for complex geometry applications in three dimensions, and thus are limited to primitive variable formulation. Both steady- and unsteady-solution algorithms and their salient features are discussed. A summary of our recent progress in flow solver development is given followed by numerical studies of a few example problems of our current interest. Solvers discussed here are based on structured-grid approach using finite-difference or finite-volume frame work. This short course will be delivered in three one-our lectures. The material in the course are collected from the work performed by the Incompressible Navier-Stokes group at NASA Ames Research Center over the past several years, and can be found in our publications widely disseminated in the US and abroad. This short course is sponsored by AGARD Consultant and Exchange Program under Support Project P-110.

Kwak, Dochan↗

NASA NTRS2003

Mission Simulation Facility: Simulation Support for Autonomy Development

The Mission Simulation Facility (MSF) supports research in autonomy technology for planetary exploration vehicles. Using HLA (High Level Architecture) across distributed computers, the MSF connects users autonomy algorithms with provided or third-party simulations of robotic vehicles and planetary surface environments, including onboard components and scientific instruments. Simulation fidelity is variable to meet changing needs as autonomy technology advances in Technical Readiness Level (TRL). A virtual robot operating in a virtual environment offers numerous advantages over actual hardware, including availability, simplicity, and risk mitigation. The MSF is in use by researchers at NASA Ames Research Center (ARC) and has demonstrated basic functionality. Continuing work will support the needs of a broader user base.

Pisanich, Greg↗

NASA NTRS2006

Algorithm for Rapid Searching Among Star-Catalog Entries

An algorithm searches a star catalog to identify guide stars within the field of view of a telescope or camera. The algorithm is fast: the number of computations needed to perform the search is approximately proportional to the logarithm of the number of stars in the catalog. The algorithm requires the prior organization of the star catalog into a hierarchy utilizing independent spherical coverings (see figure), such that each successively higher level contains fewer elements. In the lowest and most numerous level of the hierarchy, the elements are individual stars in the star catalog. The next higher level contains a spherical covering (a constellation of n points on a sphere that minimizes the maximum distance of any point on the sphere from the closest one of the n points), the next higher level contains a smaller spherical covering, and so forth, ending at the highest level, which contains one element representing the point of entry into the search structure. With necessary exceptions at the lowest and highest levels, each element at each level is labeled in terms of the element to which it is linked in the next higher level and the first element to which it is linked in the next lower level. Each element is also labeled in terms of (1) its coordinates on the celestial sphere and (2) the largest angular distance to any element in any lower level in the hierarchy. The elements at all levels of the hierarchy are numbered on a single list, such that the elements of each constellation at each level are numbered consecutively. The algorithm is recursive. The input required to start the algorithm comprises the coordinates of a point on the celestial sphere. Attention is then focused on individual elements of the hierarchy, starting from the topmost one, as follows: The angle between the input point and the element under consideration is calculated. If the calculated angle is larger than the sum of (1) the predetermined angle to the most distant element plus (2) the half field of view of the telescope, then no stars will be within the field of view and this recursive part of the algorithm is terminated.

Liebe, Carl Christian↗

NASA NTRS2016

Trajectories for Flyby Sample Return at Saturn's Moons

Ballistic trajectories are computed which would enable a sample return mission to Titan or Enceladus without capturing, descending, or landing. The low-cost mission concept utilizes a free return trajectory that also involves a close flyby of the moon. This work extends the concept, and related trajectory analysis methodology, previously applied to a Europa mission. Specifically, a broad search algorithm is employed to systematically locate potentially feasible itineraries over an entire Saturn period. High-quality approximate solutions are then optimized to be continuous using high-fidelity dynamics. Techniques and software from the Europa analysis, were readily adapted and able to find numerous mission enabling trajectories. A direct mission to Titan is possible with flight time under 16 years and Earth-relative speeds below 11.0 km/sec. The VEEGA option is shown to substantially reduce launch C3, but flight times exceed 21 years. Unfortunately, an Enceladus mission requires a flight time of 25 years or more, and incurs fairly high relative speeds. Nevertheless, an optimized reference mission is computed.

Jones, Drew Ryan↗

NASA NTRS1985

Finite element algorithms for compressible flow computation on a supercomputer

Methods of applying computational fluid dynamics techniques to engineering problems are discussed. The linking factors between theoretical and applied research are the shape and weight functions which produce the Galerkin finite element schemes. The flow is unsteady, viscous, heat conducting and compressible, and steady-state flows are the asymptotic limit of unsteady flows. All flows are described by the time-averaged Navier-Stokes equations (NSE) with mass and energy conservation. Local curvilinear intrinsic coordinates are applied to discretize the NSE in arbitrary geometric domains. A modified weighted residuals approach defines the discrete analogs of the physical systems modeled and a general interpolants method is used to derive families of numerical models, both implicit and explicit, finite difference and finite elemnt, from a single point of departure. Time-dependent element approximations are achieved with a progressive assembly of generalized elements method. Hyperbolic steady-state Euler algorithms and quasi-parabolic are spatial marching algorithms for solving the discretized equations. Application of the techniques is illustrated through calculation of the compressible flow around a hypersonic flight vehicle at 100,000 ft at zero angle of attack at speeds of Mach 4-10.

Spradley, L. W.↗

NASA NTRS1980

Spectral analysis of GEOS-3 altimeter data and frequency domain collocation

The mathematical background in spectral analysis as applied to geodetic applications is summarized. The resolution (cut-off frequency) of the GEOS 3 altimeter data is examined by determining the shortest wavelength (corresponding to the cut-off frequency) recoverable. The data from some 18 profiles are used. The total power (variance) in the sea surface topography with respect to the reference ellipsoid as well as with respect to the GEM-9 surface is computed. A fast inversion algorithm for matrices of simple and block Toeplitz matrices and its application to least squares collocation is explained. This algorithm yields a considerable gain in computer time and storage in comparison with conventional least squares collocation. Frequency domain least squares collocation techniques are also introduced and applied to estimating gravity anomalies from GEOS 3 altimeter data. These techniques substantially reduce the computer time and requirements in storage associated with the conventional least squares collocation. Numerical examples given demonstrate the efficiency and speed of these techniques.

Eren, K.↗

NASA NTRS1985

On the implementation of a class of upwind schemes for system of hyperbolic conservation laws

The relative computational effort among the spatially five point numerical flux functions of Harten, van Leer, and Osher and Chakravarthy is explored. These three methods typify the design principles most often used in constructing higher than first order upwind total variation diminishing (TVD) schemes. For the scalar case the difference in operation count between any two algorithms may be very small and yet the operation count for their system counterparts might be vastly different. The situation occurs even though one starts with two different yet equivalent representations for the scalar case.

Yee, H. C.↗

NASA NTRS1989

Control of sound radiation from a wavepacket over a curved surface

Active control of acoustic pressure in the far field resulting from the growth and decay of a wavepacket convecting in a boundary layer over a concave-convex surface is investigated numerically using direct computations of the Navier-Stokes equations. The resulting sound radiation is computed using linearized Euler equations with the pressure from the Navier-Stokes solution as a time-dependent boundary condition. The acoustic far field exhibits directivity type of behavior that points upstream to the flow direction. A fixed control algorithm is used where the attenuation signal is synthesized by a filter which actively adapt it to the amplitude-time response of the outgoing acoustic wave.

Maestrello, Lucio↗

NASA NTRS1990

Streamlining algorithms for complete adaptation

For purposes of the adaptive-wall algorithms to be described, the modern era is considered to have begun with the simultaneous, independent recognition of the concept of matching an experimental inner flow across an interface to a computed outer flow by Chevallier, Ferri, Goodyer, Lissaman, Rubbert, and Sears. Fundamental investigations of the adaptive-wall matching concept by means of numerical simulations and theoretical considerations are described. An overview of the development and operation of 2D adaptive-wall facilities from about 1970 until the present is given, followed by similar material for 3D adaptive-wall facilities from approximately 1978 until the present. A general formulation of adaptation strategy is presented, with a theoretical basis for adaptation followed by 2D flexible, impermeable-wall applications; 2D ventilated-wall applications; 3D flexible, impermeable-wall applications; and 3D ventilated-wall applications. Representative experimental and 3D results are given, with 2D, followed by a discussion of limitations and open questions.

Erickson, J. C., Jr.↗

NASA NTRS1994

Semigroup approximation and robust stabilization of distributed parameter systems

Theoretical results that enable rigorous statements of convergence and exponential stability of Galerkin approximations of LQR controls for infinite dimensional, or distributed parameter, systems have proliferated over the past ten years. In addition, extensive progress has been made over the same time period in the derivation of robust control design strategies for finite dimensional systems. However, the study of the convergence of robust finite dimensional controllers to robust controllers for infinite dimensional systems remains an active area of research. We consider a class of soft-constrained differential games evolving in a Hilbert space. Under certain conditions, a saddle point control can be given in feedback form in terms of a solution to a Riccati equation. By considering a related LQR problem, we can show a convergence result for finite dimensional approximations of this differential game. This yields a computational algorithm for the feedback gain that can be derived from similar strategies employed in infinite dimensional LQR control design problems. The approach described in this paper also inherits the additional properties of stability robustness common to game theoretic methods in finite dimensional analysis. These theoretical convergence and stability results are verified in several numerical experiments.

Kurdila, A. J.↗

NASA NTRS1995

Parallel automated adaptive procedures for unstructured meshes

Consideration is given to the techniques required to support adaptive analysis of automatically generated unstructured meshes on distributed memory MIMD parallel computers. The key areas of new development are focused on the support of effective parallel computations when the structure of the numerical discretization, the mesh, is evolving, and in fact constructed, during the computation. All the procedures presented operate in parallel on already distributed mesh information. Starting from a mesh definition in terms of a topological hierarchy, techniques to support the distribution, redistribution and communication among the mesh entities over the processors is given, and algorithms to dynamically balance processor workload based on the migration of mesh entities are given. A procedure to automatically generate meshes in parallel, starting from CAD geometric models, is given. Parallel procedures to enrich the mesh through local mesh modifications are also given. Finally, the combination of these techniques to produce a parallel automated finite element analysis procedure for rotorcraft aerodynamics calculations is discussed and demonstrated.

Shephard, M. S.↗

NASA NTRS1998

Congruence Approximations for Entrophy Endowed Hyperbolic Systems

Building upon the standard symmetrization theory for hyperbolic systems of conservation laws, congruence properties of the symmetrized system are explored. These congruence properties suggest variants of several stabilized numerical discretization procedures for hyperbolic equations (upwind finite-volume, Galerkin least-squares, discontinuous Galerkin) that benefit computationally from congruence approximation. Specifically, it becomes straightforward to construct the spatial discretization and Jacobian linearization for these schemes (given a small amount of derivative information) for possible use in Newton's method, discrete optimization, homotopy algorithms, etc. Some examples will be given for the compressible Euler equations and the nonrelativistic MHD equations using linear and quadratic spatial approximation.

Barth, Timothy J.↗

NASA NTRS2003

Evaluation of Cache-based Superscalar and Cacheless Vector Architectures for Scientific Computations

The growing gap between sustained and peak performance for scientific applications has become a well-known problem in high performance computing. The recent development of parallel vector systems offers the potential to bridge this gap for a significant number of computational science codes and deliver a substantial increase in computing capabilities. This paper examines the intranode performance of the NEC SX6 vector processor and the cache-based IBM Power3/4 superscalar architectures across a number of key scientific computing areas. First, we present the performance of a microbenchmark suite that examines a full spectrum of low-level machine characteristics. Next, we study the behavior of the NAS Parallel Benchmarks using some simple optimizations. Finally, we evaluate the perfor- mance of several numerical codes from key scientific computing domains. Overall results demonstrate that the SX6 achieves high performance on a large fraction of our application suite and in many cases significantly outperforms the RISC-based architectures. However, certain classes of applications are not easily amenable to vectorization and would likely require extensive reengineering of both algorithm and implementation to utilize the SX6 effectively.

Oliker, Leonid↗