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All sources NASA NTRS DOE OSTI

DOE OSTI2020

Analytical solution for partial heating on the exterior of the pipe with application to measuring fluid flow rate

An analytical model using Green’s functions for partial external heating of a pipe is developed, which results in an exact mathematical solution for the radial and axial temperature distribution in the pipe wall. Partial heating consists of a constant heat flux function imposed over a small section of the exterior of a pipe and for a limited time duration. The solution comprises steady-state and transient parts, and an algebraic identity is used to decrease the number of summation terms in the slowly-converging steady- state part. Intrinsic verification principles are used to verify the solution. As an example application, this transient solution is applied toward the development of a simple, noninvasive method for in-field measurement of the flow rate in pipes. Furthermore, to simulate this application, a pulse of energy is imposed to the wall of the pipe, and the developed mathematical solution is used to find the flow rate of the fluid inside the pipe. An optimal experiment is designed to find the best measurement location and time.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

NASA NTRS1979

Maximum likelihood identification of aircraft parameters with unsteady aerodynamic modelling

A simplified aerodynamic force model based on the physical principle of Prandtl's lifting line theory and trailing vortex concept has been developed to account for unsteady aerodynamic effects in aircraft dynamics. Longitudinal equations of motion have been modified to include these effects. The presence of convolution integrals in the modified equations of motion led to a frequency domain analysis utilizing Fourier transforms. This reduces the integro-differential equations to relatively simple algebraic equations, thereby reducing computation time significantly. A parameter extraction program based on the maximum likelihood estimation technique is developed in the frequency domain. The extraction algorithm contains a new scheme for obtaining sensitivity functions by using numerical differentiation. The paper concludes with examples using computer generated and real flight data

Keskar, D. A.↗

NASA NTRS1989

An Eigenvalue Analysis of finite-difference approximations for hyperbolic IBVPs

The eigenvalue spectrum associated with a linear finite-difference approximation plays a crucial role in the stability analysis and in the actual computational performance of the discrete approximation. The eigenvalue spectrum associated with the Lax-Wendroff scheme applied to a model hyperbolic equation was investigated. For an initial-boundary-value problem (IBVP) on a finite domain, the eigenvalue or normal mode analysis is analytically intractable. A study of auxiliary problems (Dirichlet and quarter-plane) leads to asymptotic estimates of the eigenvalue spectrum and to an identification of individual modes as either benign or unstable. The asymptotic analysis establishes an intuitive as well as quantitative connection between the algebraic tests in the theory of Gustafsson, Kreiss, and Sundstrom and Lax-Richtmyer L(sub 2) stability on a finite domain.

Warming, Robert F.↗

NASA NTRS1990

An eigenvalue analysis of finite-difference approximations for hyperbolic IBVPs

Warming, Robert F.↗

DOE OSTI2024

Supersymmetry and the celestial Jacobi identity

In this paper we study the simplifying effects of supersymmetry on celestial OPEs at both tree and loop level. We find at tree level that theories with unbroken supersymmetry around a stable vacuum have celestial soft current algebras satisfying the Jacobi identity, and we show at one loop that celestial OPEs in these theories have no double poles.

Supersymmetric Gauge Theory↗

DOE OSTI2025

Code Verification of Multiple Physics-Fidelity Models in Hypersonic Aerodynamics

Hypersonic aerodynamics models exist across a range of physics fidelities with associated computational expenses. These models may be run independently or in a multifidelity framework that leverages their complementary strengths of speed for lower-fidelity and accuracy for higher-fidelity models. This work presents applied code verification of two lower-fidelity models contained within the Sandia hypersonic aerodynamics code. Each model has a different form that requires individualized verification approaches, including comparison to analytical solutions as well as manufactured solutions with order-of-accuracy testing. In conclusion, results of this effort include the identification and resolution of code errors and shortcomings, as well as the demonstration of code correctness and consistency for both models.

Aerodynamics↗

DOE OSTI2019

GraphBLAST: A High-Performance Linear Algebra-based Graph Framework on the GPU

High-performance implementations of graph algorithms are challenging to implement on new parallel hardware such as GPUs, because of three challenges: (1) difficulty of coming up with graph building blocks, (2) load imbalance on parallel hardware, and (3) graph problems having low arithmetic intensity. To address these challenges, GraphBLAS is an innovative, on-going effort by the graph analytics community to propose building blocks based in sparse linear algebra, which will allow graph algorithms to be expressed in a performant, succinct, composable and portable manner. In this paper, we examine the performance challenges of a linear algebra-based approach to building graph frameworks and describe new design principles for overcoming these bottlenecks. Among the new design principles is exploiting input sparsity, which allows users to write graph algorithms without specifying push and pull direction. Exploiting output sparsity allows users to tell the backend which values of the output in a single vectorized computation they do not want computed. Load-balancing is an important feature for balancing work amongst parallel workers. We describe the important load-balancing features for handling graphs with different characteristics. The design principles described in this paper have been implemented in "GraphBLAST", the first open-source linear algebra-based graph framework on GPU targeting high-performance computing. The results show that on a single GPU, GraphBLAST has on average at least an order of magnitude speedup over previous GraphBLAS implementations SuiteSparse and GBTL, comparable performance to the fastest GPU hardwired primitives and shared-memory graph frameworks Ligra and Gunrock, and better performance than any other GPU graph framework, while offering a simpler and more concise programming model.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2026

Degenerate coupled-cluster theory

A size-extensive, converging, black-box, ab initio coupled-cluster (ΔCC) ansatz is introduced that computes the energies and wave functions of states from any degenerate or nondegenerate Slater-determinant references with any numbers of α- and β-spin electrons, any patterns of orbital occupancy, any spin multiplicities, and any spatial symmetries. For a nondegenerate reference, it reduces to the single-reference coupled-cluster ansatz. For a degenerate multireference, it is a natural coupled-cluster extension of degenerate Møller–Plesset perturbation (ΔMP) theory. For ionized and electron-attached references, it is a coupled-cluster Green’s function, although the present theory is convergent toward the full-configuration-interaction limits, while the Feynman–Dyson many-body Green’s function (MBGF) theory generally is not. Its single-excitation instance is a projection Hartree–Fock theory as per the Thouless theorem, which may be useful for core ionizations, high-spin states, and possibly electron affinities. Additionally, a new multireference coupled-cluster theory for a general model space is developed. This quasidegenerate coupled-cluster (QCC) theory is exactly converging, but not black-box, and intended for strong correlation. Determinant-based, general-order algorithms of ΔCC and QCC theories are implemented and compared with configuration-interaction (CI) and equation-of-motion coupled-cluster (EOM-CC) theories through octuple excitations and with ΔMP and MBGF theories up to the nineteenth order. An algebraic, optimal-scaling algorithm of the ΔCC theory is computer-synthesized at the levels of single excitations (ΔCCS) and of single and double excitations (ΔCCSD). As a result, the order of performance is QCC ≈ ΔCC > EOM-CC > CI at the same order or QCC ≈ ΔCC > ΔMP > MBGF at the same cost scaling.

Hirata, So [University of Illinois at Urbana-Champ↗

DOE OSTI2014

Symmetry-projected wave functions in quantum Monte Carlo calculations

Here, we consider symmetry-projected Hartree-Fock trial wave functions in constrained-path Monte Carlo (CPMC) calculations. Previous CPMC calculations have mostly employed Hartree-Fock (HF) trial wave functions, restricted or unrestricted. The symmetry-projected HF approach results in a hierarchy of wave functions with increasing quality: the more symmetries that are broken and restored in a self-consistent manner, the higher the quality of the trial wave function. This hierarchy is approximately maintained in CPMC calculations: the accuracy in the energy increases and the statistical variance decreases when further symmetries are broken and restored. Significant improvement is achieved in CPMC with the best symmetry-projected trial wave functions over those from simple HF. We analyze and quantify the behavior using the two-dimensional repulsive Hubbard model as an example. In the sign-problem-free region, where CPMC can be made exact but a constraint is deliberately imposed here, spin-projected wave functions remove the constraint bias. Away from half filling, spatial symmetry restoration in addition to that of the spin leads to highly accurate results from CPMC. Since the computational cost of symmetry-projected HF trial wave functions in CPMC can be made to scale algebraically with system size, this provides a potentially general approach for accurate calculations in many-fermion systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1983

A tire contact solution technique

An efficient method for calculating the contact boundary and interfacial pressure distribution was developed. This solution technique utilizes the discrete Fourier transform to establish an influence coefficient matrix for the portion of the pressurized tire surface that may be in the contact region. This matrix is used in a linear algebra algorithm to determine the contact boundary and the array of forces within the boundary that are necessary to hold the tire in equilibrium against a specified contact surface. The algorithm also determines the normal and tangential displacements of those points on the tire surface that are included in the influence coefficient matrix. Displacements within and outside the contact region are calculated. The solution technique is implemented with a finite-element tire model that is based on orthotropic, nonlinear shell of revolution elements which can respond to nonaxisymmetric loads. A sample contact solution is presented.

Tielking, J. T.↗

DOE OSTI2021

Numerical solution of large scale Hartree–Fock–Bogoliubov equations

The Hartree–Fock–Bogoliubov (HFB) theory is the starting point for treating superconducting systems. However, the computational cost for solving large scale HFB equations can be much larger than that of the Hartree–Fock equations, particularly when the Hamiltonian matrix is sparse, and the number of electrons N is relatively small compared to the matrix size N b . We first provide a concise and relatively self-contained review of the HFB theory for general finite sized quantum systems, with special focus on the treatment of spin symmetries from a linear algebra perspective. We then demonstrate that the pole expansion and selected inversion (PEXSI) method can be particularly well suited for solving large scale HFB equations. For a Hubbard-type Hamiltonian, the cost of PEXSI is at most $\mathcal{O}$(N b 2 ) for both gapped and gapless systems, which can be significantly faster than the standard cubic scaling diagonalization methods. We show that PEXSI can solve a two-dimensional Hubbard-Hofstadter model with N b up to 2.88 × 10 6 , and the wall clock time is less than 100 s using 17 280 CPU cores. Finally, this enables the simulation of physical systems under experimentally realizable magnetic fields, which cannot be otherwise simulated with smaller systems.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1985

A cracked orthotropic sheet stiffened by a semi-infinite orthotropic sheet

The stress intensity factor is determined for a cracked orthotropic sheet adhesively bonded to an orthotropic stringer. Since the stringer is modeled as a semiinfinite sheet, the solution is most appropriate for a crack tip located near a stringer edge. Both adherends are treated as homogeneous, orthotropic media. It is assumed they are in plane stress and the adhesive is in pure shear. From Green's functions and the complex variable theory of orthotropic elasticity developed by Lekhnitskiy, a set of integral equations is obtained. The integral equations are replaced by an equivalent set of algebraic equations which is solved to obtain the shear stress distribution in the adhesive layer. With these stresses, equations for the stress intensity factors at both crack tips are found. A parametric study is conducted to determine the sensitivity of the system to material properties and specimen configuration. Unless the crack tip is very close to or under the stringer the stress intensity factor is approximately that of an unstiffened sheet. However, as the crack propagates beneath the stringer, the stress intensity factor decreases significantly. Increasing the stiffness of the stringer or the adhesive also results in a decrease in the stress intensity factor.

Bigelow, C. A.↗

NASA NTRS1987

Flow solution on a dual-block grid around an airplane

The compressible flow around a complex fighter-aircraft configuration (fuselage, cranked delta wing, canard, and inlet) is simulated numerically using a novel grid scheme and a finite-volume Euler solver. The patched dual-block grid is generated by an algebraic procedure based on transfinite interpolation, and the explicit Runge-Kutta time-stepping Euler solver is implemented with a high degree of vectorization on a Cyber 205 processor. Results are presented in extensive graphs and diagrams and characterized in detail. The concentration of grid points near the wing apex in the present scheme is shown to facilitate capture of the vortex generated by the leading edge at high angles of attack and modeling of its interaction with the canard wake.

Eriksson, Lars-Erik↗

DOE OSTI2016

Matrix Factorizations at Scale: a Comparison of Scientific Data Analytics in Spark and C+MPI Using Three Case Studies

We explore the trade-offs of performing linear algebra using Apache Spark, compared to traditional C and MPI implementations on HPC platforms. Spark is designed for data analytics on cluster computing platforms with access to local disks and is optimized for data-parallel tasks. We examine three widely-used and important matrix factorizations: NMF (for physical plausibility), PCA (for its ubiquity) and CX (for data interpretability). We apply these methods to 1.6TB particle physics, 2.2TB and 16TB climate modeling and 1.1TB bioimaging data. The data matrices are tall-and-skinny which enable the algorithms to map conveniently into Spark’s data parallel model. We perform scaling experiments on up to 1600 Cray XC40 nodes, describe the sources of slowdowns, and provide tuning guidance to obtain high performance.

Gittens, Alex↗

NASA NTRS1984

A hydromagnetic model of corotating conductive solar wind streams

Under the assumption of quasi-azimuthal symmetry the governing equations of a steady hydromagnetic flow in a thermally conductive flux tube possess six invariants. Four of them represent constancy of mass efflux, energy efflux, angular momentum efflux and magnetic flux. Based on the entropy equation we obtain useful approximation in explicit expressions for the two remaining invariants. One of them provides the constraint which determines the compatible heat flux to ensure a vanishing pressure at infinity. Thus, the admissible solution that represents a corotating solar wind stream in terms of specified interplanetary condition can be calculated by an algebraic method, without the necessity of numerical integration. A two-point relationship is then derived, which correlates the solar wind properties at two separated interplanetary sites measured at two properly separated instants. This relationship may be applied to observational data from spacecraft and earth-bound satellites to discern the corotation feature in the solar wind.

Yeh, T.↗

DOE OSTI2018

Deconstructing supergravity: massive supermultiplets

Given the success of the deconstruction program in obtaining ghost-free massive gravity from 5-D Einstein gravity, we propose a modification of the deconstruction procedure that incorporates supersymmetry at the linear level. We discuss the relevant limits of a conjectured interacting theory of a massive spin 2 supermultiplet, and determine the linear theory to be the N=1 Zinoviev theory, a supersymmetric extension of Fierz-Pauli theory. We develop a family of 1-site deconstruction procedures for fermionic fields (yielding Dirac and Majorana mass terms). The deconstruction procedure appropriate for giving fermions a Dirac mass is found to preserve half of the supersymmetry of the 5-D theory. We explicitly check this by deconstructing 5-D N=2 super-Maxwell theory down to 4-D N=1 super-Proca theory, and deconstructing linear 5-D N=2 supergravity down to 4-D N=1 Zinoviev theory, and derive the full 4-D supersymmetry algebras and Stückelberg symmetries from the 5-D superalgebras and gauge symmetries, respectively. We conjecture that this procedure should admit a generalization to fully non-linear theories.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2023

RadSim: Math, Utility & RTK

This package includes three parts, (1) gov.llnl.math, (2)gov.llnl.utility and (3)gov.llnl.rtk, which are utilized in the development of Radiation Detector Simulator (RadSim) project. RadSim is being developed to provide the capability to: (1) simulate radiation source emissions, (2) interpolate results from radiation transport tools into a common format to prepare incident flux, and (3) model radiation detector response to rapidly produce synthetic radiation measurement templates. RadSim is targeted for open-source release, which will enable researchers and industry partners to model gamma-ray detectors response to simulated flux from the transport tool of their choice. The techniques and implementation will be entirely transparent, which will allow for improvements and boutique modifications by future researchers beyond the lifespan of this specific project. The first tool of the package, gov.llnl.math, includes classes and functions to define and perform basic math operations. Some of the example features available in the package include defining statistical distributions and performing algebra and matrix operations, all of which are already accessible on publicly available software packages such as MATLAB and ROOT. The second package gov.llnl.utility includes tools commonly used to enable optimization and readability of various data structures such as Java lists and external xml files. Lastly, the gov.llnl.rtk package includes classes and functions to implement methods commonly used in radiation physics, such as data structures to represent and characterize photon spectra and tools to apply well-defined and published methods to calibrate a given spectra.

Cheung, Hoi Sing↗

NASA NTRS1986

Bifurcations in unsteady aerodynamics

Nonlinear algebraic functional expansions are used to create a form for the unsteady aerodynamic response that is consistent with solutions of the time dependent Navier-Stokes equations. An enumeration of means of invalidating Frechet differentiability of the aerodynamic response, one of which is aerodynamic bifurcation, is proposed as a way of classifying steady and unsteady aerodynamic phenomena that are important in flight dynamics applications. Accomodating bifurcation phenomena involving time dependent equilibrium states within a mathematical model of the aerodynamic response raises an issue of memory effects that becomes more important with each successive bifurcation.

Tobak, M.↗