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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 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Gradient-based stochastic estimation of the density matrix

Fast estimation of the single-particle density matrix is key to many applications in quantum chemistry and condensed matter physics. The best numerical methods leverage the fact that the density matrix elements f(H) ij decay rapidly with distance rij between orbitals. This decay is usually exponential. However, for the special case of metals at zero temperature, algebraic decay of the density matrix appears and poses a significant numerical challenge. Here, we introduce a gradient-based probing method to estimate all local density matrix elements at a computational cost that scales linearly with system size. For zero-temperature metals, the stochastic error scales like S -(d+2)/2d , where d is the dimension and S is a prefactor to the computational cost. The convergence becomes exponential if the system is at finite temperature or is insulating.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1971

Transpiration and film cooling boundary layer computer program. Volume 2: Computer program and user's manual

A finite difference turbulent boundary layer computer program which allows for mass transfer wall cooling and equilibrium chemistry effects is presented. The program is capable of calculating laminar or turbulent boundary layer solutions for an arbitrary ideal gas or an equilibrium hydrogen oxygen system. Either two dimensional or axisymmetric geometric configurations may be considered. The equations are solved, in nondimension-alized physical coordinates, using the implicit Crank-Nicolson technique. The finite difference forms of the conservation of mass, momentum, total enthalpy and elements equations are linearized and uncoupled, thereby generating easily solvable tridiagonal sets of algebraic equations. A detailed description of the computer program, as well as a program user's manual is provided. Detailed descriptions of all boundary layer subroutines are included, as well as a section defining all program symbols of principal importance. Instructions are then given for preparing card input to the program and for interpreting the printed output. Finally, two sample cases are included to illustrate the use of the program.

Gloss, R. J.↗
NASA NTRS1986

Numerical study of hydrogen-air supersonic combustion by using elliptic and parabolized equations

The two-dimensional Navier-Stokes and species continuity equations are used to investigate supersonic chemically reacting flow problems which are related to scramjet-engine configurations. A global two-step finite-rate chemistry model is employed to represent the hydrogen-air combustion in the flow. An algebraic turbulent model is adopted for turbulent flow calculations. The explicit unsplit MacCormack finite-difference algorithm is used to develop a computer program suitable for a vector processing computer. The computer program developed is then used to integrate the system of the governing equations in time until convergence is attained. The chemistry source terms in the species continuity equations are evaluated implicitly to alleviate stiffness associated with fast chemical reactions. The problems solved by the elliptic code are re-investigated by using a set of two-dimensional parabolized Navier-Stokes and species equations. A linearized fully-coupled fully-implicit finite difference algorithm is used to develop a second computer code which solves the governing equations by marching in spce rather than time, resulting in a considerable saving in computer resources. Results obtained by using the parabolized formulation are compared with the results obtained by using the fully-elliptic equations. The comparisons indicate fairly good agreement of the results of the two formulations.

Chitsomboon, T.↗
NASA NTRS1999

Computation of Turbulent Wake Flows in Variable Pressure Gradient

Transport aircraft performance is strongly influenced by the effectiveness of high-lift systems. Developing wakes generated by the airfoil elements are subjected to strong pressure gradients and can thicken very rapidly, limiting maximum lift. This paper focuses on the effects of various pressure gradients on developing symmetric wakes and on the ability of a linear eddy viscosity model and a non-linear explicit algebraic stress model to accurately predict their downstream evolution. In order to reduce the uncertainties arising from numerical issues when assessing the performance of turbulence models, three different numerical codes with the same turbulence models are used. Results are compared to available experimental data to assess the accuracy of the computational results.

Duquesne, N.↗
DOE OSTI2023

Quantum simulations of SO(5) many-fermion systems using qudits

The structure and dynamics of many-body systems are the result of a delicate interplay between underlying interactions. Fermionic pairing, for example, plays a central role in various physical systems, ranging from condensed matter to nuclear systems, where it can lead to collective phenomena such as superconductivity and superfluidity. In atomic nuclei, the interplay between pairing and particle-hole interactions leads to a high degree of complexity and intricate entanglement structures. Despite this apparent complexity, symmetries emerge and manifest themselves in observable regular patterns. These symmetries and their breakings have long been used to determine relevant degrees of freedom and simplify classical descriptions of many-body systems. Here, this work explores the potential utility of quantum computers with arrays of qudits in simulating interacting fermionic systems, when the qudits can naturally map the relevant degrees of freedom determined by an underlying symmetry group. The Agassi model of fermions interacting via particle-hole and pairing interactions is based on an underlying so(5) algebra. Such systems can intuitively be partitioned into pairs of modes with five basis states, which thus naturally map to arrays of d = 5 qudits (qu5its). Classical noiseless simulations of the time evolution of systems with up to twelve qu5its are performed, by implementing quantum circuits that are developed herein, using PYTHON codes invoking Google's CIRQ software. The resource requirements of the qu5it circuits are analyzed and compared with two different mappings to qubit systems: a physics-aware Jordan-Wigner mapping requiring four qubits per mode pair and a state-to-state mapping requiring three qubits per mode pair. While the dimensionality of Hilbert spaces in mappings to qu5it systems are less than those for the corresponding qubit systems, the number of entangling operations, depending on the available hardware, can either be greater or smaller than for the physics-aware Jordan-Wigner mapping. The state-to-state mapping, while having a smaller Hilbert space than Jordan-Wigner mappings, appears to be the least efficient in gate counts. Further, a previously unknown sign problem has been identified from Trotterization errors in time evolving high-energy excitations. There appear to be advantages in employing quantum computers with arrays of qudits to perform simulations of many-body dynamics that exploit the role of underlying symmetries, specifically in lowering the required quantum resources and in reducing anticipated errors that take the simulation out of the physical space. If the necessary entangling gates are not directly supported by the hardware, physics-aware mappings to qubits may, however, be advantageous for other aspects.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2018

Sufficient Condition for Consistency of Infinite Systems

Based on the theory of double series, we obtain a sufficient condition for the existence of strictly partial solutions to infinite systems of linear algebraic equations. We prove series expansion theorems for infinite determinants of Gaussian infinite matrices. Examples of application of the proposed condition are given.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Scaled ILU Smoothers for Navier-Stokes Pressure Projection

Incomplete LU (ILU) smoothers are effective in the algebraic multigrid (AMG) V-cycle for reducing high-frequency components of the error. However, the requisite direct triangular solves are comparatively slow on GPUs. Previous work has demonstrated the advantages of Jacobi iteration as an alternative to direct solution of these systems. Depending on the threshold and fill-level parameters chosen, the factors can be highly nonnormal and Jacobi is unlikely to converge in a low number of iterations. We demonstrate that row scaling can reduce the departure from normality, allowing us to replace the inherently sequential solve with a rapidly converging Richardson iteration. There are several advantages beyond the lower compute time. Scaling is performed locally for a diagonal block of the global matrix because it is applied directly to the factor. Further, an ILUT Schur complement smoother maintains a constant GMRES iteration count as the number of MPI ranks increases, and thus parallel strong-scaling is improved. Our algorithms have been incorporated into hypre, and we demonstrate improved time to solution for linear systems arising in the Nalu-Wind and PeleLM pressure solvers. For large problem sizes, GMRES+AMG executes at least five times faster when using iterative triangular solves compared with direct solves on massively parallel GPUs.

algebraic multigrid↗
NASA NTRS1995

Computational analysis of forebody tangential slot blowing on the high alpha research vehicle

A numerical analysis of forebody tangential slot blowing as a means of generating side force and yawing moment is conducted using an aircraft geometry. The Reynolds-averaged, thin-layer, Navier-Stokes equations are solved using a partially flux-split, approximately-factored algorithm. An algebraic turbulence model is used to determine the turbulent eddy viscosity values. Solutions are obtained using both patched and overset grid systems. In the patched grid model, and actuator plane is used to introduce jet variables into the flow field. The overset grid model is used to model the physical slot geometry and facilitate modeling of the full aircraft configuration. A slot optimization study indicates that a short slot located close to the nose of the aircraft provided the most side force and yawing moment per unit blowing coefficient. Comparison of computed surface pressure with that obtained in full-scale wind tunnel tests produce good agreement, indicating the numerical method and grid system used in the study are valid. Full aircraft computations resolve the changes in vortex burst point due to blowing. A time-accurate full-aircraft solution shows the effect of blowing on the changes in the frequency of the aerodynamic loads over the vertical tails. A study of the effects of freestream Mach number and various jet parameters indicates blowing remains effective through the transonic Mach range. An investigation of the force onset time lag associated with forebody blowing shows the lag to be minimal. The knowledge obtained in this study may be applied to the design of a forebody tangential slot blowing system for use on flight aircraft.

Gee, Ken↗
NASA NTRS1992

An efficient and robust grid optimization algorithm

The development of an efficient and robust grid optimization is presented. This algorithm is developed by combining the best characteristics of algebraic, elliptic, and hyperbolic grid generation techniques. This development is based on the following observations and evaluations: (1) algebraic systems are fast and economical; (2) precise spacing control is always achieved; (3) grid generation by elliptic systems is always smooth; and (4) the hyperbolic system preserves the orthogonality at the solid boundary and the point distribution in the field. Computational examples representing practical internal flow configurations are presented to demonstrate the algorithm.

Soni, Bharat K.↗
DOE OSTI2020

Quantum Physics without the Physics

This report explains the basic theory and common terminology of quantum physics without assuming any knowledge of physics. It was written by a group of applied mathematicians while they were reading up on the subject. The intended audience consists of applied mathematicians, computer scientists, or anyone else who wants to improve their understanding of quantum physics. We assume that the reader is familiar with fundamental concepts of linear algebra, differential equations, and to some extent the theory of Hilbert spaces. Most of the material can be found in the book by Nielsen and Chuang and in the lecture notes on open quantum systems by Lidar. Another excellent online source of information is Wikipedia, even though most of its articles on quantum physics assume a solid understanding of physics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Algebraic calculations for spectrum of superintegrable system from exceptional orthogonal polynomials

We introduce an extended Kepler–Coulomb quantum model in spherical coordinates. The Schrödinger equation of this Hamiltonian is solved in these coordinates and it is shown that the wave functions of the system can be expressed in terms of Laguerre, Legendre and exceptional Jacobi polynomials (of hypergeometric type). We construct ladder and shift operators based on the corresponding wave functions and obtain their recurrence formulas. These recurrence relations are used to construct higher-order, algebraically independent integrals of motion to prove superintegrability of the Hamiltonian. The integrals form a higher rank polynomial algebra. By constructing the structure functions of the associated deformed oscillator algebras we derive the degeneracy of energy spectrum of the superintegrable system.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

O(N) Quantum Molecular Dynamics (QMD) Algorithms, Code Requirements, Release Notes, and Library Deployment

The Exascale Computing Project (ECP) Co-design Center for Particle Applications (CoPA) is addressing the challenges for particle applications to run on upcoming exascale computing architectures. This includes short- and long-range molecular dynamics (MD), particle-in-cell (PIC), and quantum molecular dynamics (QMD). This document addresses $\mathcal{O}(N)$ QMD. The goal of this CoPA team is to develop $\mathcal{O}(N)$ linear scaling methods for QMD optimized for new and next generation architectures. This will provide the capability to simulate larger systems and run for longer timeframes than is possible today. Focus is initially on the density matrix construction. This requires efficient matrix formats and linear algebra operations for distributed architectures. A significant reduction in the wallclock time for an MD timestep is necessary to achieve practical large scale QMD. Equally challenging is to develop scalable distributed implementations. This requires the exploration of efficient data formats (dense, sparse, etc.), data decomposition and distribution across compute nodes using block- and graph-based methods. Traditional programming models such as MPI/OpenMP, hybrid MPI/OpenMP/Accelerator, as well as asynchronous task-based models will be explored to achieve maximum parallelism. Parallelism at the level of a matrix operation, solver, and/or application needs to be explored to gain the most benefit on new and emerging architectures. This report serves as a “living document” of the additions and enhancements throughout the ECP CoPA project for $\mathcal{O}(N)$ QMD. The following sections address the applications we are working with, the quantum chemistry libraries (BML and PROGRESS), and our co-design exploration through the use of a proxy application.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Two-Level Sketching Alternating Anderson Acceleration for Complex Physics Applications

We present a novel two-level sketching extension of the Alternating Anderson–Picard (AAP) method for accelerating fixed-point iterations in challenging single- and multiphysics simulations governed by discretized PDEs. Our approach combines a static, physics-based projection that reduces the least-squares (LS) problem to the most informative field (e.g., via Schur-complement insight) with a dynamic, algebraic sketching stage driven by a backward stability analysis under Lipschitz continuity. We introduce inexpensive estimators for stability thresholds and cache-aware randomized selection strategies to balance computational cost against memory access overhead. The resulting algorithm solves reduced LS systems in place, minimizes memory footprints, and seamlessly alternates between low-cost Picard updates and Anderson mixing. Implemented in Julia, our two-level sketching AAP achieves up to 50% time-to-solution reductions compared to standard Anderson acceleration—without degrading convergence rates—on benchmark problems including Stokes, 𝑝-Laplacian, bidomain, and Navier–Stokes formulations at varying problem sizes. These results demonstrate the method’s robustness, scalability, and potential for integration into high-performance scientific computing frameworks. Our implementation is available open source in the AAP.jl library.

Barnafi, Nicolas [University of Chile, Santiago]↗
DOE OSTI2017

Algebraic Multigrid Benchmark

AMG is a parallel algebraic multigrid solver for linear systems arising from problems on unstructured grids. It has been derived directly from the BoomerAMG solver in the hypre library, a large linear solvers library that is being developed in the Center for Applied Scientific Computing (CASC) at LLNL and is very similar to the AMG2013 benchmark with additional optimizations. The driver provided in the benchmark can build various test problems. The default problem is a Laplace type problem with a 27-point stencil, which can be scaled up and is designed to solve a very large problem. A second problem simulates a time dependent problem, in which successively various smnllcr systems are solved.

Yang, Ulrike↗
NASA NTRS1979

Theories of resonant satellite pairs in Saturn's system

Analytical theories have been devised for the three resonant pairs in Saturn's satellite system: Enceladus-Dione, Titan-Hyperion, and Mimas-Tethys. An algebraic manipulation language was adopted to calculate the theories; use of the canonically invariant Hori-Lie (1966) theory in noncanonical variables made it possible to perform direct computations of perturbations in such quantities as longitude, latitude and radius vector. Important terms at the 1-100 km level have been found second-order terms of the resonant satellite are calculated.

Jefferys, W. H.↗
NASA NTRS1993

Accuracy of least-squares methods for the Navier-Stokes equations

Recently there has been substantial interest in least-squares finite element methods for velocity-vorticity-pressure formulations of the incompressible Navier-Stokes equations. The main cause for this interest is the fact that algorithms for the resulting discrete equations can be devised which require the solution of only symmetric, positive definite systems of algebraic equations. On the other hand, it is well-documented that methods using the vorticity as a primary variable often yield very poor approximations. Thus, here we study the accuracy of these methods through a series of computational experiments, and also comment on theoretical error estimates. It is found, despite the failure of standard methods for deriving error estimates, that computational evidence suggests that these methods are, at the least, nearly optimally accurate. Thus, in addition to the desirable matrix properties yielded by least-squares methods, one also obtains accurate approximations.

Bochev, Pavel B.↗
NASA NTRS1993

Accuracy of least-squares methods for the Navier-Stokes equations

Recently there has been substantial interest in least-squares finite element methods for velocity-vorticity-pressure formulations of the incompressible Navier-Stokes equations. The main cause for this interest is the fact that algorithms for the resulting discrete equations can be devised which require the solution of only symmetric, positive definite systems of algebraic equations. On the other hand, it is well-documented that methods using the vorticity as a primary variable often yield very poor approximations. Thus, here we study the accuracy of these methods through a series of computational experiments, and also comment on theoretical error estimates. It is found, despite the failure of standard methods for deriving error estimates, that computational evidence suggests that these methods are, at the least, nearly optimally accurate. Thus, in addition to the desirable matrix properties yielded by least-squares methods, one also obtains accurate approximations.

Bochev, Pavel B.↗
DOE OSTI2017

Algebraic Multigrid Benchmark

AMG is a parallel algebraic multigrid solver for linear systems arising from problems on unstructured grids. It has been derived directly from the BoomerAMG solver in the hypre library, a large linear solvers library that is being developed in the Center for Applied Scientific Computing (CASC) at LLNL and is very similar to the AMG2013 benchmark with additional optimizations. The driver provided in the benchmark can build various test problems. The default problem is a Laplace type problem with a 27-point stencil, which can be scaled up and is designed to solve a very large problem. A second problem simulates a time dependent problem, in which successively various smnllcr systems are solved.

Yang, Ulrike↗