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DOE OSTI2025

Performance evaluations of signed and unsigned noisy approximate quantum Fourier arithmetic

The Quantum Fourier Transform (QFT) grants competitive advantages, especially in resource usage and circuit approximation, for performing arithmetic operations on quantum computers, and offers a potential route toward a numerical quantum-computational paradigm. In this paper, we utilize efficient techniques to implement QFT-based integer addition and multiplications. These operations are fundamental to various quantum applications including Shor’s algorithm, weighted-sum optimization problems in data processing and machine learning, and quantum algorithms requiring inner products. We carry out performance evaluations of these implementations based on IBM’s superconducting-qubit architecture using different compatible noise models. We isolate the sensitivity of the component quantum circuits on both one-/two-qubit gate error rates, and the number of the arithmetic operands’ superposed integer states. We analyze performance and identify the most effective approximation depths for unsigned quantum addition and quantum multiplication within the given context. We then perform a similar analysis of signed addition and compare to the unsigned results. We observe significant dependency of the optimal approximation depth on the degree of machine noise and the number of superposed states in certain performance regimes. Finally, we elaborate on the algorithmic challenges—relevant to signed, unsigned, modular and non-modular versions—that could also be applied to current implementations of QFT-based subtraction, division, exponentiation, and their potential tensor extensions. Here, we analyze the performance trends in our results and speculate on possible future developments within this computational paradigm.

Computational models↗

DOE OSTI2025

Convergence Analysis of the Alternating Anderson–Picard Method for Nonlinear Fixed-Point Problems

Anderson acceleration (AA) has been widely used to solve nonlinear fixed-point problems due to its rapid convergence. This work focuses on a variant of AA in which multiple Picard iterations are performed between each AA step, referred to as the Alternating Anderson–Picard (AAP) method. Furthermore, despite introducing more “slow” Picard iterations, this method has been shown to be efficient and even more robust in both linear and nonlinear cases. However, there is a lack of theoretical analysis for AAP in the nonlinear case. In this paper, we address this gap by establishing the equivalence between AAP and a multisecant-GMRES method that uses GMRES to solve a multisecant linear system at each iteration. From this perspective, we show that AAP “converges” to the Newton-GMRES method. Specifically, as the residual approaches zero, the multisecant matrix, the approximate Jacobian inverse, the search direction, and the optimization gain of AAP converge to their counterparts in the Newton-GMRES method. These connections provide insights for analyzing the asymptotic convergence properties of AAP. Consequently, we show that AAP is locally 𝑞-linear convergent and provide an upper bound for the convergence factor of AAP. To validate the theoretical results, numerical examples are provided.

Anderson acceleration↗

DOE OSTI2023

Constructing Neural Network Based Models for Simulating Dynamical Systems

Dynamical systems see widespread use in natural sciences like physics, biology, and chemistry, as well as engineering disciplines such as circuit analysis, computational fluid dynamics, and control. For simple systems, the differential equations governing the dynamics can be derived by applying fundamental physical laws. However, for more complex systems, this approach becomes exceedingly difficult. Data-driven modeling is an alternative paradigm that seeks to learn an approximation of the dynamics of a system using observations of the true system. In recent years, there has been an increased interest in applying data-driven modeling techniques to solve a wide range of problems in physics and engineering. Here this article provides a survey of the different ways to construct models of dynamical systems using neural networks. In addition to the basic overview, we review the related literature and outline the most significant challenges from numerical simulations that this modeling paradigm must overcome. Based on the reviewed literature and identified challenges, we provide a discussion on promising research areas.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Multifrequency Analysis of Favored Models for the Messier 87* Accretion Flow

Abstract The polarized images of the supermassive black hole Messier 87* (M87*) produced by the Event Horizon Telescope (EHT) provide a direct view of the near-horizon emission from a black hole accretion and jet system. The EHT theoretical analysis of the polarized M87* images compared thousands of snapshots from numerical models with a variety of spins, magnetization states, viewing inclinations, and electron energy distributions, and found a small subset consistent with the observed image. In this article, we examine two models favored by EHT analyses: a magnetically arrested disk with moderate retrograde spin and a magnetically arrested disk with high prograde spin. Both have electron distribution functions that lead to strong depolarization by cold electrons. We ray trace five snapshots from each model at 22, 43, 86, 230, 345, and 690 GHz to forecast future very long baseline interferometry (VLBI) observations and examine limitations in numerical models. We find that even at low frequencies where optical and Faraday rotation depths are large, approximately rotationally symmetric polarization persists, suggesting that shallow depths dominate the polarization signal. However, morphology and spectra suggest that the assumed thermal electron distribution is not adequate to describe emission from the jet. We find 86 GHz images show a ringlike shape determined by a combination of plasma and spacetime imprints, smaller in diameter than recent results from the Global mm-VLBI Array. We find that the photon ring becomes more apparent with increasing frequency, and is more apparent in the retrograde model, leading to large differences between models in asymmetry and polarization structure.

Astronomy & Astrophysics↗

NASA NTRS1999

Solving Upwind-Biased Discretizations: Defect-Correction Iterations

This paper considers defect-correction solvers for a second order upwind-biased discretization of the 2D convection equation. The following important features are reported: (1) The asymptotic convergence rate is about 0.5 per defect-correction iteration. (2) If the operators involved in defect-correction iterations have different approximation order, then the initial convergence rates may be very slow. The number of iterations required to get into the asymptotic convergence regime might grow on fine grids as a negative power of h. In the case of a second order target operator and a first order driver operator, this number of iterations is roughly proportional to h-1/3. (3) If both the operators have the second approximation order, the defect-correction solver demonstrates the asymptotic convergence rate after three iterations at most. The same three iterations are required to converge algebraic error below the truncation error level. A novel comprehensive half-space Fourier mode analysis (which, by the way, can take into account the influence of discretized outflow boundary conditions as well) for the defect-correction method is developed. This analysis explains many phenomena observed in solving non-elliptic equations and provides a close prediction of the actual solution behavior. It predicts the convergence rate for each iteration and the asymptotic convergence rate. As a result of this analysis, a new very efficient adaptive multigrid algorithm solving the discrete problem to within a given accuracy is proposed. Numerical simulations confirm the accuracy of the analysis and the efficiency of the proposed algorithm. The results of the numerical tests are reported.

Diskin, Boris↗

NASA NTRS1987

Liquid oxygen sloshing in Space Shuttle External Tank

This paper describes a numerical simulation of the hydrodynamics within the liquid oxygen tank of the Space Shuttle External Tank during liftoff. Before liftoff, the tank is filled with liquid oxygen (LOX) to approximately 97 percent with the other 3 percent containing gaseous oxygen (GOX) and helium. During liftoff, LOX is drained from the bottom of the tank, and GOX is pumped into the tank's ullage volume. There is a delay of several seconds before the GOX reaches the tank which causes the ullage pressure to decrease for several seconds after liftoff; this pressure 'slump' is a common phenomenon in rocket propulsion. When four slosh baffles were removed from the tank, the ullage gas pressure dropped more rapidly than in all previous flights. The purpose of this analysis was to determine whether the removal of the baffles could have caused the increased pressure 'slump' by changing the LOX surface dynamics. The results show that the LOX surface undergoes very high vertical accelerations (up to 5 g) and, therefore, splashing almost certainly occurs. The number of baffles does not affect the surface if the structural motion is assumed; but, the number of baffles may affect the structural motion of the tank.

Kannapel, M. D.↗

NASA NTRS1988

Modifying PASVART to solve singular nonlinear 2-point boundary problems

To study the buckling and post-buckling behavior of shells and various other structures, one must solve a nonlinear 2-point boundary problem. Since closed-form analytic solutions for such problems are virtually nonexistent, numerical approximations are inevitable. This makes the availability of accurate and reliable software indispensable. In a series of papers Lentini and Pereyra, expanding on the work of Keller, developed PASVART: an adaptive finite difference solver for nonlinear 2-point boundary problems. While the program does produce extremely accurate solutions with great efficiency, it is hindered by a major limitation. PASVART will only locate isolated solutions of the problem. In buckling problems, the solution set is not unique. It will contain singular or bifurcation points, where different branches of the solution set may intersect. Thus, PASVART is useless precisely when the problem becomes interesting. To resolve this deficiency we propose a modification of PASVART that will enable the user to perform a more complete bifurcation analysis. PASVART would be combined with the Thurston bifurcation solution: as adaptation of Newton's method that was motivated by the work of Koiter 3 are reinterpreted in terms of an iterative computational method by Thurston.

Fulton, James P.↗

NASA NTRS1989

Laboratory and theoretical studies of baroclinic processes

An understanding is being developed for processes which may be important in the atmosphere, and the definition and analysis of baroclinic experiments utilizing the geophysical fluid flow cells (GFFC) apparatus in microgravity space flights. Included are studies using numerical codes, theoretical models, and terrestrial laboratory experiments. The numerical modeling is performed in three stages: calculation of steady axisymmetric flow, calculation of fastest-growing linear eigenmodes, and nonlinear effects (first, wave-mean flow interactions, then wave-wave interactions). The code can accommodate cylindrical, spherical, or channel geometry. It uses finite differences in the vertical and meridional directions, and is spectral in the azimuthal. The theoretical work was mostly in the area of effects of topography upon the baroclinic instability problem. The laboratory experiments are performed in a cylindrical annulus which has a temperture gradient imposed upon the lower surface and an approximately isothermal outer wall, with the upper and inner surfaces being nominally thermally insulating.

Miller, Timothy↗

NASA NTRS1990

Singular perturbation analysis of AOTV-related trajectory optimization problems

The problem of real time guidance and optimal control of Aeroassisted Orbit Transfer Vehicles (AOTV's) was addressed using singular perturbation theory as an underlying method of analysis. Trajectories were optimized with the objective of minimum energy expenditure in the atmospheric phase of the maneuver. Two major problem areas were addressed: optimal reentry, and synergetic plane change with aeroglide. For the reentry problem, several reduced order models were analyzed with the objective of optimal changes in heading with minimum energy loss. It was demonstrated that a further model order reduction to a single state model is possible through the application of singular perturbation theory. The optimal solution for the reduced problem defines an optimal altitude profile dependent on the current energy level of the vehicle. A separate boundary layer analysis is used to account for altitude and flight path angle dynamics, and to obtain lift and bank angle control solutions. By considering alternative approximations to solve the boundary layer problem, three guidance laws were derived, each having an analytic feedback form. The guidance laws were evaluated using a Maneuvering Reentry Research Vehicle model and all three laws were found to be near optimal. For the problem of synergetic plane change with aeroglide, a difficult terminal boundary layer control problem arises which to date is found to be analytically intractable. Thus a predictive/corrective solution was developed to satisfy the terminal constraints on altitude and flight path angle. A composite guidance solution was obtained by combining the optimal reentry solution with the predictive/corrective guidance method. Numerical comparisons with the corresponding optimal trajectory solutions show that the resulting performance is very close to optimal. An attempt was made to obtain numerically optimized trajectories for the case where heating rate is constrained. A first order state variable inequality constraint was imposed on the full order AOTV point mass equations of motion, using a simple aerodynamic heating rate model.

Calise, Anthony J.↗

NASA NTRS1999

Hydrodynamic Stability and Magnetic Reconnection in Disks and Stars

The purpose of this grant is to study parametric instability. The simplest example of parametric instability is a harmonic oscillator with a periodic modulation of the spring constant. If the modulation frequency is close to twice the natural frequency of the oscillator, the amplitude of oscillation tends to grow exponentially. The growth rate is proportional to the strength of the modulation, but it also depends upon the closeness to resonance of the two frequencies, and upon natural damping rate or "Q" of the oscillator. Parametric instabilities are very common in physics. A familiar example is a jogger's ponytail--normally a very strongly damped pendulum, it can be destabilized by the variation in effective gravity during the jogger's stride. Observation confirms that the period of the pendulum is half that of the jogger's vertical motion. In astrophysics, parametric instability may occur by external tidal forcing, or by interaction among eigenmodes. In the latter case, an energetic eigenmode may destabilize modes of half its frequency, provided some weak nonlinearity exists to couple them. Under a previous Astrophysical Theory grant (NAGW-2419), the PI discovered a parametric instability of tidally forced disks such as the accretion disks in cataclysmic variables and X ray binaries [2]. The destabilized modes are tightly-wound, incompressible, three-dimensional waves analogous to g-modes and r-modes in stars. Later work has confirmed our analysis [4]. It was hoped that these modes might provide a source of turbulence and angular momentum transport in accretion disks. However, a follow-up investigation of this instability by local numerical simulations, although confirming the analytically estimated growth rates, found negligible angular momentum flux [3]. Other work, partly supported by the ATP, now strongly indicates that the transport mechanism in such disks is magnetohydrodynamic turbulence [6]. Nevertheless, the parametric mechanism may truncate the outer edges of disks in close binaries [2], and it may be important in disks of very low ionization such as protostellar disks, or even cataclysmic-variable disks in quiescence where the MHD mechanism may be ineffective [5]. All analyses up to 1996 were done in a local approximation where the orbital frequency, shear rate, and tidal field were treated as constants. The locally computed growth rate turns out to depend strongly on radius, and it was unclear how to average these local rates to obtain the correct global rate. This is a critical issue for accretion disks in close binaries, because the local growth rate is comparable to the orbital frequency towards the outer edge of the disk but decreases rapidly inwards. Paper #1 examined this issue in a simplified global model where the destabilizing terms vary with position. We found that the global growth rate is essentially equal to the maximum local rate, provided that the latter is smoothed over a radial range equal to the distance that the destabilized wave propagates at its group speed in one growth time. Thus, in an accretion disk, waves would grow rapidly in the outer parts but would propagate both inwards and outwards at a maximum group speed of order the disk thickness divided by the orbital period.

Goodman, Jeremy↗

NASA NTRS2010

Mud Volcanoes - Analogs to Martian Cones and Domes (by the Thousands!)

Mud volcanoes are mounds formed by low temperature slurries of gas, liquid, sediments and rock that erupt to the surface from depths of meters to kilometers. They are common on Earth, with estimates of thousands onshore and tens of thousands offshore. Mud volcanoes occur in basins with rapidly-deposited accumulations of fine-grained sediments. Such settings are ideal for concentration and preservation of organic materials, and mud volcanoes typically occur in sedimentary basins that are rich in organic biosignatures. Domes and cones, cited as possible mud volcanoes by previous authors, are common on the northern plains of Mars. Our analysis of selected regions in southern Acidalia Planitia has revealed over 18,000 such features, and we estimate that more than 40,000 occur across the area. These domes and cones strongly resemble terrestrial mud volcanoes in size, shape, morphology, associated flow structures and geologic setting. Geologic and mineralogic arguments rule out alternative formation mechanisms involving lava, ice and impacts. We are studying terrestrial mud volcanoes from onshore and submarine locations. The largest concentration of onshore features is in Azerbaijan, near the western edge of the Caspian Sea. These features are typically hundreds of meters to several kilometers in diameter, and tens to hundreds of meters in height. Satellite images show spatial densities of 20 to 40 eruptive centers per 1000 square km. Many of the features remain active, and fresh mud flows as long as several kilometers are common. A large field of submarine mud volcanoes is located in the Gulf of Cadiz, off the Atlantic coasts of Morocco and Spain. High-resolution sonar bathymetry reveals numerous km-scale mud volcanoes, hundreds of meters in height. Seismic profiles demonstrate that the mud erupts from depths of several hundred meters. These submarine mud volcanoes are the closest morphologic analogs yet found to the features in Acidalia Planitia. We are also conducting laboratory analyses of surface samples collected from mud volcanoes in Azerbaijan, Taiwan and Japan. X-ray diffraction, visible / near infrared reflectance spectroscopy and Raman spectroscopy show that the samples are dominated by mixed-layer smectite clays, along with quartz, calcite and pyrite. Thin section analysis by optical and scanning electron microscopy confirms the mineral identifications. These samples also contain chemical and morphological biosignatures, including common microfossils, with evidence of partial replacement by pyrite. The bulk samples contain approximately 1 wt% total organic carbon and 0.4 mg / gm volatile hydrocarbons. The thousands of features in Acidalia Planitia cited as analogous to terrestrial mud volcanoes clearly represent an important element in the sedimentary record of Mars. Their location, in the distal depocenter for massive Hesperian-age floods, suggests that they contain fine-grained sediments from a large catchment area in the martian highlands. We have proposed these features as a new class of exploration target that can provide access to minimally-altered material from significant depth. By analogy to terrestrial mud volcanoes, these features may also be excellent sites for the sampling martian organics and subsurface microbial life, if such exist or ever existed.

Allen, Carlton C.↗

DOE OSTI2024

A discontinuous piecewise polynomial generalized moving least squares scheme for robust finite element analysis on arbitrary grids

A variational approach is developed with a meshless discretization to enable accurate and robust numerical simulation of partial differential equations for meshes that are of poor quality. Traditional finite element methods use the mesh to both discretize the geometric domain and to define the finite element shape functions. The latter creates a dependence between the quality of the mesh and the properties of the finite element basis that may adversely affect the accuracy of the discretized problem. Here, we propose a new approach for defining finite element shape functions that breaks this dependence and separates mesh quality from the discretization quality, which we call discontinuous piecewise polynomial generalized moving least squares (DPP-GMLS). At the core of the approach is a meshless definition of the shape functions, which limits the purpose of the mesh to representing the geometric domain and integrating the basis functions without having any role in their approximation quality. The resulting non-conforming space can be utilized within a standard discontinuous Galerkin framework, providing a rigorous foundation for solving partial differential equations on low-quality meshes. We present a collection of numerical experiments demonstrating our approach in a wide range of settings: strongly coercive elliptic problems, linear elasticity in the compressible regime, and the stationary Stokes problem. We demonstrate convergence for all problems and stability for element pairs for problems which usually require inf-sup compatibility for conforming methods, also referring to a minor modification possible through the symmetric interior penalty Galerkin framework for stabilizing element pairs that would otherwise be traditionally unstable. Mesh robustness is particularly critical for elasticity, and we provide an example that our approach provides a greater than 5 x improvement in accuracy and allows for taking an 8 x larger stable timestep for a highly deformed mesh, compared to the continuous Galerkin finite element method.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1993

Computational analysis of off-design waveriders

Comprehensive inviscid and viscous numerical simulations of hypersonic flow past nonconical rounded-nose waveriders are presented. The flow fields and aerodynamic forces at off-design conditions are determined inviscidly by a space-marching CFD code with the initial-data plane provided by a time-marching Navier-Stokes CFD code. Off-design conditions include off-design Mach numbers, angles of attack, and rounded leading edges. A wide range of waverider configurations is investigated and compared. These calculations show the effects of viscous interactions, which are influential near the leading edges, and determine the viscous drag. The inviscid calculations show that L/D decreases as freestream M increases (with alpha = 0). At the on-design Mach numbers, the maximum L/D may occur at slight positive or negative alpha, depending on the shape of the waverider, and zero lift occurs at a negative alpha approximately equal to half of the body thickness. The effects of slight leading-edge blunting produce only local effects in the flow field and small losses in L/D.

He, X.↗

NASA NTRS1990

Numerical simulation of rarefied gas flow through a slit

Two different approaches, the finite-difference method coupled with the discrete-ordinate method (FDDO), and the direct-simulation Monte Carlo (DSMC) method, are used in the analysis of the flow of a rarefied gas from one reservoir to another through a two-dimensional slit. The cases considered are for hard vacuum downstream pressure, finite pressure ratios, and isobaric pressure with thermal diffusion, which are not well established in spite of the simplicity of the flow field. In the FDDO analysis, by employing the discrete-ordinate method, the Boltzmann equation simplified by a model collision integral is transformed to a set of partial differential equations which are continuous in physical space but are point functions in molecular velocity space. The set of partial differential equations are solved by means of a finite-difference approximation. In the DSMC analysis, three kinds of collision sampling techniques, the time counter (TC) method, the null collision (NC) method, and the no time counter (NTC) method, are used.

Keith, Theo G., Jr.↗

DOE OSTI2024

Towards dynamical low-rank approximation for neutrino kinetic equations. Part I: Analysis of an idealized relaxation model

Dynamical low-rank approximation (DLRA) is an emerging tool for reducing computational costs and provides memory savings when solving high-dimensional problems. Here, in this work, we propose and analyze a semi-implicit dynamical low-rank discontinuous Galerkin (DLR-DG) method for the space homogeneous kinetic equation with a relaxation operator, modeling the emission and absorption of particles by a background medium. Both DLRA and the discontinuous Galerkin (DG) scheme can be formulated as Galerkin equations. To ensure their consistency, a weighted DLRA is introduced so that the resulting DLR-DG solution is a solution to the fully discrete DG scheme in a subspace of the standard DG solution space. Similar to the standard DG method, we show that the proposed DLR-DG method is well-posed. We also identify conditions such that the DLR-DG solution converges to the equilibrium. Numerical results are presented to demonstrate the theoretical findings.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1973

Comparison of finite-difference schemes for analysis of shells of revolution

Several finite difference schemes are applied to the stress and free vibration analysis of homogeneous isotropic and layered orthotropic shells of revolution. The study is based on a form of the Sanders-Budiansky first-approximation linear shell theory modified such that the effects of shear deformation and rotary inertia are included. A Fourier approach is used in which all the shell stress resultants and displacements are expanded in a Fourier series in the circumferential direction, and the governing equations reduce to ordinary differential equations in the meridional direction. While primary attention is given to finite difference schemes used in conjunction with first order differential equation formulation, comparison is made with finite difference schemes used with other formulations. These finite difference discretization models are compared with respect to simplicity of application, convergence characteristics, and computational efficiency. Numerical studies are presented for the effects of variations in shell geometry and lamination parameters on the accuracy and convergence of the solutions obtained by the different finite difference schemes. On the basis of the present study it is shown that the mixed finite difference scheme based on the first order differential equation formulation and two interlacing grids for the different fundamental unknowns combines a number of advantages over other finite difference schemes previously reported in the literature.

Noor, A. K.↗

NASA NTRS1987

The structure of the time-dependent interstellar shocks and grain destruction in the interstellar medium

A new theoretical analysis of the structure of interstellar shocks and the grain dynamics of these shocks is presented. The basic hydrodynamic equations for J-shocks in interstellar gas are given in which shock-driving pressure is allowed to be weakly time-dependent and the grains are treated as a separate two-dimensional fluid. Specific equations for the grain dynamics in the cooling postshock gas are derived. An analytic theory for the propagation of a shock driven into an interstellar cloud by the blast wave of a supernova remnant which sweeps over the cloud is developed. An improved calculation of the grain charge in postshock gas is described, giving a simple analytic approximation for the results. The consequences of including these processes in the numerical code of Seab and Shull (1983) are addressed, including the effect of realistic magnetic fields in low-density gas.

Mckee, Christopher F.↗

NASA NTRS2006

Modeling Gravitational Radiation Waveforms from Black Hole Mergers

Gravitational radiation from merging binary black hole systems is anticipated as a key source for gravitational wave observations. Ground-based instruments, such as the Laser Interferometer Gravitational-wave Observatory (LIGO) may observe mergers of stellar-scale black holes, while the space-based Laser Interferometer Space Antenna (LISA) observatory will be sensitive to mergers of massive galactic-center black holes over a broad range of mass scales. These cataclysmic events may emit an enormous amount of energy in a brief time. Gravitational waves from comparable mass mergers carry away a few percent of the system's mass-energy in just a few wave cycles, with peak gravitational wave luminosities on the order of 10^23 L_Sun. Optimal analysis and interpretation of merger observation data will depend on developing a detailed understanding, based on general relativistic modeling, of the radiation waveforms. We discuss recent progress in modeling radiation from equal mass mergers using numerical simulations of Einstein's gravitational field equations, known as numerical relativity. Our simulations utilize Adaptive Mesh Refinement (AMR) to allow high-resolution near the black holes while simultaneously keeping the outer boundary of the computational domain far from the black holes, and making it possible to read out gravitational radiation waveforms in the weak-field wave zone. We discuss the results from simulations beginning with the black holes orbiting near the system's innermost stable orbit, comparing the recent simulations with earlier "Lazarus" waveform estimates based on an approximate hybrid numerical/perturbative technique.

Baker, J. G.↗