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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

An Algorithm for Atom-Centered Lossy Compression of the Atomic Orbital Basis in Density Functional Theory Calculations

Large atomic-orbital (AO) basis sets of at least triple and preferably quadruple-ζ (QZ) size are required to adequately converge Kohn–Sham density functional theory (DFT) calculations toward the complete basis set limit. However, incrementing the cardinal number by one nearly doubles the AO basis dimension, and the computational cost scales as the cube of the AO dimension, so this is very computationally demanding. Here, in this work, we develop and test a threshold-based natural atomic orbital (NAO) scheme in which ϵ-NAOs are obtained as eigenfunctions of atomic blocks of the density matrix in a one-center orthogonalized representation. This enables compression of the AO basis that is optimal for a given threshold, 10 –ϵ , by discarding NAOs with occupation numbers below that threshold. Extensive pilot test calculations using the Hartree–Fock functional and taking the converged density matrix as input suggest that a threshold of 10 –5 can yield a compression factor (ratio of AO to compressed ϵ-NAO dimension) between 2.5 and 4.5 for the QZ pc-3 basis. The errors in relative energies are typically less than 0.1 kcal/mol when the compressed basis is used instead of the uncompressed basis. Between 10 and 100 times smaller errors (i.e., usually less than 0.01 kcal/mol) can be obtained with a threshold 10 –7 , while the compression factor is typically between 2 and 2.5.

basis sets↗
NASA NTRS1978

On the accuracy and convergence of implicit numerical integration of finite element generated ordinary differential equations

A study of accuracy and convergence of linear functional finite element solution to linear parabolic and hyperbolic partial differential equations is presented. A variable-implicit integration procedure is employed for the resultant system of ordinary differential equations. Accuracy and convergence is compared for the consistent and two lumped assembly procedures for the identified initial-value matrix structure. Truncation error estimation is accomplished using Richardson extrapolation.

Baker, A. J.↗
DOE OSTI2025

Block Lanczos algorithm for lattice QCD spectroscopy and matrix elements

Recent work introduced a new framework for analyzing correlation functions with improved convergence and signal-to-noise properties, as well as rigorous quantification of excited-state effects, based on the Lanczos algorithm and spurious eigenvalue filtering with the Cullum-Willoughby test. Here, we extend this framework to the analysis of correlation-function matrices built from multiple interpolating operators in lattice quantum chromodynamics (QCD) by constructing an oblique generalization of the block Lanczos algorithm, as well as a new physically motivated reformulation of the Cullum-Willoughby test that generalizes to block Lanczos straightforwardly. The resulting block Lanczos method directly extends generalized eigenvalue problem (GEVP) methods, which can be viewed as applying a single iteration of block Lanczos. Block Lanczos provides qualitative and quantitative advantages over GEVP methods analogous to the benefits of Lanczos over the standard effective mass, including faster convergence to ground- and excited-state energies, explicitly computable two-sided error bounds, straightforward extraction of matrix elements of external currents, and asymptotically constant signal-to-noise. No fits or statistical inference are required. Proof-of-principle calculations are performed for noiseless mock-data examples as well as two-by-two proton correlation-function matrices in lattice QCD.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Zentropy Theory for Transformative Functionalities of Magnetic and Superconducting Materials

The proposed research developed the zentropy theory through applications to complex magnetic materials and superconductors under the hypothesis that the emergent properties of complex magnetic materials and superconductors can be predicted by statistical mechanics of ergodic microstates with their partition functions computed from DFT-predicted free energies. The key objective is to develop approaches to systematically determine the types and number of microstates and the supercell size in DFT-based calculations through convergency of macroscopic functionalities, with the incorporation of our mixed-space approach accounting for the interactions between periodic supercells. In addition to use scientific intuitions to guide the design of important microstates, the key innovation of the proposed research is to integrate the domain knowledge and the material-property-descriptor database (MPDD) with 4 million microstates, which is supported by our deep neural network machine learning models (SIPFENN: structure-informed prediction of formation energy using neural networks) and integrated with our high throughput DFT Tool Kit (DFTTK). For complex magnetic materials, one of the objectives is to develop approaches to calculate short-range ordering from the statistical distribution of each microstate. For superconductors, the divergency of quasiparticle effective mass at a quantum critical point will be investigated, and the superconducting and non-superconducting microstates will be delineated through analysis of electronic band structure, density of states, charge density, and Fermi surface.

36 MATERIALS SCIENCE↗
NASA NTRS2000

Discharge Coefficients for Axisymmetric Supersonic Nozzles

Computational Fluid Dynamics (CFD) analysis was used to compute effective nozzle discharge coefficients for subscale sharp-edged converging/diverging nozzles, with a variety of convergence half-angles, motor operating conditions, and two propellants with different ballistics. Convergence half-angles ranged from 0 to 80 deg. Analysis was conducted at total temperatures from 2946K (5303R) to 3346K (6023R) and over total pressures ranged from 2.72 MPa (395 psia) to 20.68 MPa (3000 psia). Area ratios (A(sub e)/A*) ranged from 7.43 to 9.39. Ratio of specific heats (gamma) ranged from 1.13 to 1.18. Throat and exit Reynolds numbers were calculated to be 8.26 x 10(exp 5) and 5.51 x 10(exp 5), respectively. Present results of nozzle discharge coefficients are reported and correlated as a function of nozzle convergence half-angle (theta(sub c)) and area ratios (A(sub e)/A*) for a constant divergence half-angle (theta(sub d)) of 15 deg. Computed discharge coefficients ranged from 0.88 to 0.97. They are compared with theory and experimental data available in literature. Available turbulence models with respect to grid refinements and heat transfer are discussed.

Ahmad, Rashid A.↗
NASA NTRS1974

The feasibility of a unified role for NASA regional dissemination centers and technology application teams

Insights and recommendations arising from a study of the feasibility of combining the NASA Regional Dissemination Center (RDC) and Technology Application Team (Tateam) roles to form Regional Application Centers (RADC's) are presented. The apparent convergence of the functions of RDC's and Tateams is demonstrated and strongly supportive of the primary recommendation that an applications function be added to those already being performed by the RDC's. The basis of a national network for technology transfer and public and private sector problem solving is shown to exist, the skeleton of which is an interactive network of Regional Application Centers and NASA Field Centers. The feasibility of developing and extending this network is considered and the detailed ramifications of so doing are discussed and the imperatives emphasized. It is hypothesized that such a national network could become relatively independent of NASA funding within five years.

Source record↗
NASA NTRS1984

Numerical simulation of boundary-layer transition

The transition to turbulence in boundary layers was investigated by direct numerical solution of the nonlinear, three-dimensional, incompressible Navier-Stokes equations in the half-infinite domain over a flat plate. Periodicity was imposed in the streamwise and spanwise directions. A body force was applied to approximate the effect of a nonparallel mean flow. The numerical method was spectra, based on Fourier series and Jacobi polynomials, and used divergence-free basis functions. Extremely rapid convergence was obtained when solving the linear Orr-Sommerfeld equation. The early nonlinear and three-dimensional stages of transition, in a boundary layer disturbed by a vibrating ribbon, were successfully simulated. Excellent qualitative agreement was observed with either experiments or weakly nonlinear theories. In particular, the breakdown pattern was staggered or nonstaggered depending on the disturbance amplitude.

Spalart, P. R.↗
NASA NTRS1993

Scattering by a groove in an impedance plane

An analysis of two-dimensional scattering from a narrow groove in an impedance plane is presented. The groove is represented by a impedance surface and the problem reduces to that of scattering from an impedance strip in an otherwise uniform impedance plane. On the basis of this model, appropriate integral equations are constructed using a form of the impedance plane Green's functions involving rapidly convergent integrals. The integral equations are solved by introducing a single basis representation of the equivalent current on the narrow impedance insert. Both transverse electric (TE) and transverse magnetic (TM) polarizations are treated. The resulting solution is validated by comparison with results from the standard boundary integral method (BIM) and a high frequency solution. It is found that the presented solution for narrow impedance inserts can be used in conjunction with the high frequency solution for the characterization of impedance inserts of any given width.

Bindiganavale, Sunil↗
NASA NTRS2012

Extension of the Time-Spectral Approach to Overset Solvers for Arbitrary Motion

Forced periodic flows arise in a broad range of aerodynamic applications such as rotorcraft, turbomachinery, and flapping wing configurations. Standard practice involves solving the unsteady flow equations forward in time until the initial transient exits the domain and a statistically stationary flow is achieved. It is often required to simulate through several periods to remove the initial transient making unsteady design optimization prohibitively expensive for most realistic problems. An effort to reduce the computational cost of these calculations led to the development of the Harmonic Balance method [1, 2] which capitalizes on the periodic nature of the solution. The approach exploits the fact that forced temporally periodic flow, while varying in the time domain, is invariant in the frequency domain. Expanding the temporal variation at each spatial node into a Fourier series transforms the unsteady governing equations into a steady set of equations in integer harmonics that can be tackled with the acceleration techniques afforded to steady-state flow solvers. Other similar approaches, such as the Nonlinear Frequency Domain [3,4,5], Reduced Frequency [6] and Time-Spectral [7, 8, 9] methods, were developed shortly thereafter. Additionally, adjoint-based optimization techniques can be applied [10, 11] as well as frequency-adaptive methods [12, 13, 14] to provide even more flexibility to the method. The Fourier temporal basis functions imply spectral convergence as the number of harmonic modes, and correspondingly number of time samples, N, is increased. Some elect to solve the equations in the frequency domain directly, while others choose to transform the equations back into the time domain to simplify the process of adding this capability to existing solvers, but each harnesses the underlying steady solution in the frequency domain. These temporal projection methods will herein be collectively referred to as Time-Spectral methods. Time-Spectral methods have demonstrated marked success in reducing the computational costs associated with simulating periodic forced flows, but have yet to be fully applied to overset or Cartesian solvers for arbitrary motion with dynamic hole-cutting. Overset and Cartesian grid methodologies are versatile techniques capable of handling complex geometry configurations in practical engineering applications, and the combination of the Time-Spectral approach with this general capability potentially provides an enabling new design and analysis tool. In an arbitrary moving-body scenario for these approaches, a Lagrangian body moves through a fixed Eulerian mesh and mesh points in the Eulerian mesh interior to the solid body are removed (cut or blanked), leaving a hole in the Eulerian mesh. During the dynamic motion some gridpoints in the domain are blanked and do not have a complete set of time-samples preventing a direct implementation of the Time-Spectral method. Murman[6] demonstrated the Time-Spectral approach for a Cartesian solver with a rigid domain motion, wherein the hole cutting remains constant. Similarly, Custer et al. [15, 16] used the NASA overset OVERFLOW solver and limited the amount of relative motion to ensure static hole-cutting and interpolation. Recently, Mavriplis and Mundis[17] demonstrated a qualitative method for applying the Time-Spectral approach to an unstructured overset solver for arbitrary motion. The goal of the current work is to develop a robust and general method for handling arbitrary motion with the Time-Spectral approach within an overset or Cartesian mesh method, while still approaching the spectral convergence rate of the original Time-Spectral approach. The viscous OVERFLOW solver will be augmented with the new Time-Spectral algorithm and the capability of the method for benchmark problems in rotorcraft and turbomachinery will be demonstrated. This abstract begins with a brief synopsis of the Time-Spectral approach for overset grids and provides details of e current approach to allow for arbitrary motion. Model problem results in one and two dimensions are included to demonstrate the viability of the method and the convergence properties. Section IV briefly outlines the implementation into the OVERFLOW solver, and the abstract closes with a description of the benchmark test cases which will be included in the final paper.

Leffell, Joshua Isaac↗
NASA NTRS2014

Preliminary Structural Design Using Topology Optimization with a Comparison of Results from Gradient and Genetic Algorithm Methods

In this paper, genetic algorithm based and gradient-based topology optimization is presented in application to a real hardware design problem. Preliminary design of a planetary lander mockup structure is accomplished using these methods that prove to provide major weight savings by addressing the structural efficiency during the design cycle. This paper presents two alternative formulations of the topology optimization problem. The first is the widely-used gradient-based implementation using commercially available algorithms. The second is formulated using genetic algorithms and internally developed capabilities. These two approaches are applied to a practical design problem for hardware that has been built, tested and proven to be functional. Both formulations converged on similar solutions and therefore were proven to be equally valid implementations of the process. This paper discusses both of these formulations at a high level.

Burt, Adam O.↗
NASA NTRS2018

An Abstract Interpretation Framework for the Round-Off Error Analysis of Floating-Point Programs

This paper presents an abstract interpretation framework for the round-off error analysis of floating-point programs. This framework defines a parametric abstract analysis that computes, for each combination of ideal and floating-point execution path of the program, a sound over-approximation of the accumulated floating-point round-off error that may occur. In addition, a Boolean expression that characterizes the input values leading to the computed error approximation is also computed. An abstraction on the control flow of the program is proposed to mitigate the explosion of the number of elements generated by the analysis. Additionally, a widening operator is defined to ensure the convergence of recursive functions and loops. An instantiation of this framework is implemented in the prototype tool PRECiSA that generates formal proof certificates stating the correctness of the computed round-off errors.

Titolo, Laura↗
NASA NTRS1972

Davidon-Broyden rank-one minimization methods in Hilbert space with application to optimal control problems

The Davidon-Broyden class of rank one, quasi-Newton minimization methods is extended from Euclidean spaces to infinite-dimensional, real Hilbert spaces. For several techniques of choosing the step size, conditions are found which assure convergence of the associated iterates to the location of the minimum of a positive definite quadratic functional. For those techniques, convergence is achieved without the problem of the computation of a one-dimensional minimum at each iteration. The application of this class of minimization methods for the direct computation of the solution of an optimal control problem is outlined. The performance of various members of the class are compared by solving a sample optimal control problem. Finally, the sample problem is solved by other known gradient methods, and the results are compared with those obtained with the rank one quasi-Newton methods.

Straeter, T. A.↗
NASA NTRS1992

On the Gibbs phenomenon 1: Recovering exponential accuracy from the Fourier partial sum of a non-periodic analytic function

It is well known that the Fourier series of an analytic or periodic function, truncated after 2N+1 terms, converges exponentially with N, even in the maximum norm, although the function is still analytic. This is known as the Gibbs phenomenon. Here, we show that the first 2N+1 Fourier coefficients contain enough information about the function, so that an exponentially convergent approximation (in the maximum norm) can be constructed.

Gottlieb, David↗
DOE OSTI2024

Monte Carlo Explicitly Correlated Second-Order Many-Body Green’s Function Calculations of Semiconductor Band Gaps

A systematically converging series of ab initio, post-density-functional, size-consistent, electron-correlated approximations is desired for predictive computing of felectronic band structures of insulating, semiconducting, and metallic solids. A series that meets all of these desiderata (except the applicability to metals) is ab initio many-body Green's function theory based on Gaussian-type-orbital (GTO) basis sets. Here, its leading-order approximation, the second-order Green's function (GF2) method in the diagonal and frequency-independent approximations with the aug-cc-pVDZ basis set, is applied to the fundamental band gaps of three semiconductors (diamond, silicon, and silicon carbide in the zincblende structure) using cluster models. Corrections are made to the basis-set-incompleteness errors by the explicit-correlation (F12) ansatz (GF2-F12) for the valence band edges. The crystals are modeled as surface-passivated clusters of increasing sizes, whose wave functions are expanded by up to 2709 GTO basis functions. Immense computational costs of these calculations are overcome by the highly scalable stochastic algorithm of the Monte Carlo GF2-F12 method, whose operation cost per state increases only as a cubic power of system size, which has a tiny memory footprint and easily achieves near-perfect parallel efficiency on thousands of CPUs or on hundreds of GPUs. The correlated, F12-corrected highest-occupied and lowest-unoccupied molecular-orbital energy (HOMO-LUMO) gap is 5.78 ± 0.07 eV for C 87 H 76 as compared with the experimental value of the fundamental (indirect) band gap of bulk diamond at 5.48 eV. The correlated, F12-corrected HOMO-LUMO gaps for Si 75 H 76 and Si 32 C 43 H 76 are 2.56 ± 0.15 eV and 3.50 ± 0.12 eV, respectively, which are expected to decrease further with increasing cluster sizes. As a result, the experimental fundamental (indirect) band gaps of bulk silicon and silicon carbide are 1.17 eV and 2.42 eV, respectively.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1985

Auroral zone electric fields from DE 1 and 2 at magnetic conjunctions

Nearly simultaneous measurements of auroral zone electric fields are obtained by the Dynamics Explorer spacecraft at altitudes below 900 km and above 4,500 km during magnetic conjunctions. The measured electric fields are usually perpendicular to the magnetic field lines. The north-south meridional electric fields are projected to a common altitude by a mapping function which accounts for the convergence of the magnetic field lines. When plotted as a function of invariant latitude, graphs of the projected electric fields measured by both DE-1 and DE-2 show that the large-scale electric field is the same at both altitudes, as expected. Superimposed on the large-scale fields, however, are small-scale features with wavelengths less than 100 km which are larger in magnitude at the higher altitude. Fourier transforms of the electric fields show that the magnitudes depend on wavelength. Outside of the auroral zone the electric field spectrums are nearly identical. But within the auroral zone the high and low altitude electric fields have a ratio which increases with the reciprocal of the wavelength. The small-scale electric field variations are associated with field-aligned currents. These currents are measured with both a plasma instrument and magnetometer on DE-1.

Weimer, D. R.↗
NASA NTRS2003

Study of alloy disorder in quantum dots through multi-million atom simulations

A tight binding model which includes s, p, d, s orbitals is used to examine the electronic structures of an ensemble of dome-shaped In0.6 Ga0.4 As quantum dots. Given ensembles of identically sized quantum dots, variations in composition and configuration yield a linewidth broadening of less than 0.35 meV, much smaller than the total broadening determined from photoluminescence experiments. It is also found that the computed disorder-induced broadening is very sensitive to the applied boundary conditions, so that care must be taken to ensure proper convergence of the numerical results. Examination of local eigenenergies as functions of position shows similar convergence problems and indicates that an inaccurate resolution of the equilibrium atomic positions due to truncation of the simulation domain may be the source of the slow ground state convergence.

disorder↗
NASA NTRS1985

Convergence of Newton's method for a single real equation

Newton's method for finding the zeroes of a single real function is investigated in some detail. Convergence is generally checked using the Contraction Mapping Theorem which yields sufficient but not necessary conditions for convergence of the general single point iteration method. The resulting convergence intervals are frequently considerably smaller than actual convergence zones. For a specific single point iteration method, such as Newton's method, better estimates of regions of convergence should be possible. A technique is described which, under certain conditions (frequently satisfied by well behaved functions) gives much larger zones where convergence is guaranteed.

Campbell, C. W.↗
NASA NTRS1991

Polarimetric passive remote sensing of periodic surfaces

The concept of polarimetry in active remote sensing is extended to passive remote sensing. The potential use of the third and fourth Stokes parameters U and V, which play an important role in polarimetric active remote sensing, is demonstrated for passive remote sensing. It is shown that, by the use of the reciprocity principle, the polarimetric parameters of passive remote sensing can be obtained through the solution of the associated direct scattering problem. These ideas are applied to study polarimetric passive remote sensing of periodic surfaces. The solution of the direct scattering problem is obtained by an integral equation formulation which involves evaluation of periodic Green's functions and normal derivative of those on the surface. Rapid evaluation of the slowly convergent series associated with these functions is observed to be critical for the feasibility of the method. New formulas, which are rapidly convergent, are derived for the calculation of these series. The study has shown that the brightness temperature of the Stokes parameter U can be significant in passive remote sensing. Values as high as 50 K are observed for certain configurations.

Veysoglu, Murat E.↗