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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 NTRS1976

An efficient numerical method for solving the time-dependent compressible Navier-Stokes equations at high Reynolds number

A fine-mesh method incorporating two new operators, which drastically reduces the computation time, has been developed for solving the time-dependent Navier-Stokes equations at flight Reynolds numbers. The approach time-splits the equations into a hyperbolic part and a parabolic part, solves the hyperbolic part by a new explicit numerical method based on characteristics theory, and solves the parabolic part by a new efficient implicit parabolic method. The method has reduced the computation time by one and two orders of magnitude from that required previously to solve for the interaction of a shock wave with a boundary layer on a flat plate.

Maccormack, R. W.↗

NASA NTRS1986

The statistics of gravitational lenses. III - Astrophysical consequences of quasar lensing

The method of Schmidt and Green (1983) for calculating the luminosity function of quasars is combined with gravitational-lensing theory to compute expected properties of lensed systems. Multiple quasar images produced by galaxies are of order 0.001 of the observed quasars, with the numbers over the whole sky calculated to be (0.86, 120, 1600) to limiting B magnitudes of (16, 19, 22). The amount of 'false evolution' is small except for an interesting subset of apparently bright, large-redshift objects for which minilensing by starlike objects may be important. Some of the BL Lac objects may be in this category, with the galaxy identified as the parent object really a foreground object within which stars have lensed a background optically violent variable quasar.

Ostriker, J. P.↗

DOE OSTI2025

Gravitational Wave Scattering via the Born Series: Scalar Tidal Matching to 𝒪⁡(𝐺 7 ) and Beyond

We introduce a novel method to compute gravitational wave amplitudes within the framework of effective field theory. By reinterpreting the Feynman diagram expansion as a Born series, our method offers several key advantages. It directly yields partial wave amplitudes, streamlining the matching with black hole perturbation theory. Long-distance gravitational interactions are unambiguously factorized from short-distance tidal effects, including dissipation, which are systematically incorporated via an in-in worldline effective action. Crucially, at every order in perturbation theory, integrals are expressed in terms of harmonic polylogarithms, enabling an end-to-end computation scalable to arbitrary orders. We illustrate the method with new predictions for scalar black hole Love numbers and their renormalization group equations to 𝒪⁡(𝐺 7 ).

effective field theory↗

NASA NTRS2003

Analytical Modeling of the High Strain Rate Deformation of Polymer Matrix Composites

The results presented here are part of an ongoing research program to develop strain rate dependent deformation and failure models for the analysis of polymer matrix composites subject to high strain rate impact loads. State variable constitutive equations originally developed for metals have been modified in order to model the nonlinear, strain rate dependent deformation of polymeric matrix materials. To account for the effects of hydrostatic stresses, which are significant in polymers, the classical 5 plasticity theory definitions of effective stress and effective plastic strain are modified by applying variations of the Drucker-Prager yield criterion. To verify the revised formulation, the shear and tensile deformation of a representative toughened epoxy is analyzed across a wide range of strain rates (from quasi-static to high strain rates) and the results are compared to experimentally obtained values. For the analyzed polymers, both the tensile and shear stress-strain curves computed using the analytical model correlate well with values obtained through experimental tests. The polymer constitutive equations are implemented within a strength of materials based micromechanics method to predict the nonlinear, strain rate dependent deformation of polymer matrix composites. In the micromechanics, the unit cell is divided up into a number of independently analyzed slices, and laminate theory is then applied to obtain the effective deformation of the unit cell. The composite mechanics are verified by analyzing the deformation of a representative polymer matrix composite (composed using the representative polymer analyzed for the correlation of the polymer constitutive equations) for several fiber orientation angles across a variety of strain rates. The computed values compare favorably to experimentally obtained results.

Goldberg, Robert K.↗

NASA NTRS1999

A View of the Lunar Interior Through Lunar Laser Range Analysis

Laser ranges between observatories on the Earth and retroreflectors on the Moon started in 1969 and continue to the present. Recent range accuracies are 2 cm while earliest ranges are an C, order of magnitude less certain. Four retroreflectors are ranged: three located at the Apollo 11, 14, and 15 sites and one on the Lunakhod 2 rover. Accurate analysis of the range data determines a number of lunar science parameters. The lunar interior variables include a fluid core parameter. The Lunar Laser Ranging effort is reviewed elsewhere. Many parameters are detected through their influence on rotation. Also detected are solid-body tides and accurate selenocentric reflector locations. Determined through the rotation are moment-of-inertia differences, gravitational harmonics, potential Love number, and dissipation effects due to tides and molten core. The rotation of the Moon is not at its minimum energy state; some recently active process has caused free librations. The moment differences contributed to the recent improvement of the Moon's moment of inertia from the Lunar Prospector gravity field. The Love numbers provide bulk elastic properties. Future possibilities for measurement include oblateness of the core-mantle boundary and core moment. A study of dissipation signatures in the rotation determines tidal Q vs. frequency and concludes that the Moon has a molten core. At 1 month the tidal Q is 37 and at 1 yr it is 60. The core radius is < or = 352 km for Fe and < or = 374 km for the Fe-FeS eutectic. The core detection exceeds 3x its uncertainty. The spin of the core is not aligned with the spin of the mantle and torque arises from the velocity difference at the boundary. Yoder's turbulent boundary layer theory is used to compute the radii. The present heat generation from tides and core interaction is minor compared to radiogenic heating. The heating for ancient times is more interesting. Peale and Cassen investigated lunar tidal heating while the lunar orbit expanded due to tides on Earth. Their calculations predate the measurement of Q and should be multiplied by 3.45 to match the lunar-laser-determined Love number and monthly Q. Tidal-heating computations depend on how fast the lunar orbit evolved and whether the tidal dissipation is localized. Neither is known, but plausible assumptions lead to early central region temperature increases of several hundred degrees. Most of the energy is deposited early in the Moon's history. The turbulent boundary layer theory allows a prediction of energy dissipated at the core-mantle boundary during orbit evolution. Under the assumption that the properties of the early core are the same as at present, the energy dissipated by core-mantle interaction is about the same as for tidal dissipation, but it is deposited in a smaller volume. This source of energy is capable of promoting convection in an early fluid core and driving a dynamo. This is a transient phase with a duration depending on the rate of orbit evolution. Plausible assumptions lead to a duration of a few hundred million years. Thus, the remnant magnetization of many lunar rocks is compatible with a brief global magnetic field powered by dynamical energy dissipation. Analysis of the lunar laser ranges is providing information on lunar geophysics. Future data will improve accuracies of present solution parameters, and several more interior effects should be detectable.

Williams, J. G.↗

NASA NTRS1981

NEMAR plotting computer program

A FORTRAN coded computer program which generates CalComp plots of trajectory parameters is examined. The trajectory parameters are calculated and placed on a data file by the Near Earth Mission Analysis Routine computer program. The plot program accesses the data file and generates the plots as defined by inputs to the plot program. Program theory, user instructions, output definitions, subroutine descriptions and detailed FORTRAN coding information are included. Although this plot program utilizes a random access data file, a data file of the same type and formatted in 102 numbers per record could be generated by any computer program and used by this plot program.

Myler, T. R.↗

NASA NTRS1998

The Use of Heavy Gas for Increased Reynolds Numbers in Transonic Wind Tunnels

The use of a high molecular weight test gas to increase the Reynolds number range of transonic wind tunnels is explored. Modifications to a small transonic wind tunnel are described and the real gas properties of the example heavy gas (sulfur hexafluoride) are discussed. Sulfur hexafluoride is shown to increase the test Reynolds number by a factor of more than 2 over air at the same Mach number. Experimental and computational pressure distributions on an advanced supercritical airfoil configuration at Mach 0.7 in both sulfur hexafluoride and nitrogen are presented. Transonic similarity theory is shown to be partially successful in transforming the heavy gas results to equivalent nitrogen (air) results, provided the correct definition of gamma is used.

Anders, J. B.↗

NASA NTRS1996

The Evolution of Finite Amplitude Wavetrains in Plane Channel Flow

We consider a viscous incompressible fluid flow driven between two parallel plates by a constant pressure gradient. The flow is at a finite Reynolds number, with an 0(l) disturbance in the form of a traveling wave. A phase equation approach is used to discuss the evolution of slowly varying fully nonlinear two dimensional wavetrains. We consider uniform wavetrains in detail, showing that the development of a wavenumber perturbation is governed by Burgers equation in most cases. The wavenumber perturbation theory, constructed using the phase equation approach for a uniform wavetrain, is shown to be distinct from an amplitude perturbation expansion about the periodic flow. In fact we show that the amplitude equation contains only linear terms and is simply the heat equation. We review, briefly, the well known dynamics of Burgers equation, which imply that both shock structures and finite time singularities of the wavenumber perturbation can occur with respect to the slow scales. Numerical computations have been performed to identify areas of the (wavenumber, Reynolds number, energy) neutral surface for which each of these possibilities can occur. We note that the evolution equations will breakdown under certain circumstances, in particular for a weakly nonlinear secondary flow. Finally we extend the theory to three dimensions and discuss the limit of a weak spanwise dependence for uniform wavetrains, showing that two functions are required to describe the evolution. These unknowns are a phase and a pressure function which satisfy a pair of linearly coupled partial differential equations. The results obtained from applying the same analysis to the fully three dimensional problem are included as an appendix.

Hewitt, R. E.↗

DOE OSTI2025

Rational QCD loop amplitudes and quantum theories on twistor space

We show how curing an anomaly of the twistor uplift of self-dual Yang-Mills theory implies linear relations among one-loop, n-gluon, color-ordered subamplitudes in QCD, when all n gluon helicities are positive, or when exactly one is negative. We compute the number of linearly independent subamplitudes as determined by these relations, in terms of unsigned Stirling numbers. Then we use a momentum-twistor parametrization to show that there are no further linear dependencies.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NASA NTRS1974

Flutter of panels on discrete flexible supports

The supersonic flutter of wide panels on discrete flexible supports is investigated for three different panel-support configurations. The first study examines the effect of support stiffness on the flutter behavior of a specific five-support configuration with leading-and trailing-edge overhangs; this configuration was recently under consideration for a heat shield on an entry body. The second study investigates the effect of support stiffness on flutter of panels with various numbers of equally spaced supports. The third study examines the effect of center-support location on the flutter of panels with three supports. Results are presented in nondimensional form. The analysis is based on wide-plate structural theory and Ackeret aerodynamics. Finite differences are employed to obtain solutions for flutter pressure. A computer program based on this analysis and including a direct solution technique is presented. The program can be used to find the flutter pressure of wide panels of variable thickness supported by any number of flexible supports.

Stein, M.↗

NASA NTRS1985

Comparison of calculated and measured velocities near the tip of a model rotor blade at transonic speeds

The ability of the ROT22 code to predict accurately the transonic flow field in the crucial region around and beyond the tip of a high speed rotor blade was assessed. The computations were compared with extensive laser velocimetry measurements made at zero advance ratio and tip Mach numbers of 0.85, 0.88, 0.90, and 0.95. The comparison between theory and experiment was made using 300 scans for the three orthogonal velocity components covering a volume having a height of over one blade chord, a width of nearly two chords, and a length ranging from about 1 to 1.6 chords, depending on the tip speeds. The good agreement between the calculated and measured velocities established the ability of the code to predict the off blade flow field at high tip speeds. This supplements previous comparisons where surface pressures were shown to be well predicted on two different tips at advance ratios to 0.45, especially at the critical 90 deg azimuth blade position. These results demonstrate that the ROT22 code can be used with confidence to predict the important tip region flow field including the occurrence, strength, and location of shock waves causing high drag and noise.

Tauber, M. E.↗

NASA NTRS1957

On panel flutter and divergence of infinitely long unstiffened and ring-stiffened thin-walled circular cylinders

A preliminary theoretical investigation of the panel flutter and divergence of infinitely long, unstiffened and ring-stiffened thin-walled circular cylinders is described. Linearized unsteady potential-flow theory is utilized in conjunction with Donnell's cylinder theory to obtain equilibrium equations for panel flutter. Where necessary, a simplified version of Flugge's cylinder theory is used to obtain greater accuracy. By applying Nyquist diagram techniques, analytical criteria for the location of stability boundaries are derived. A limited number of computed results are presented.

Leonard, Robert W↗

DOE OSTI2025

Bridging the gap between molecules and materials in quantum chemistry with localized active spaces

The number of materials that “bridge the gap” between single molecules and extended solids, such as metal-organic frameworks and organic semiconductors, has been increasing. Consequently, there is a growing need for modeling approaches that effectively integrate the real-space molecular perspective employed by computational chemists and the reciprocal-space dispersive perspective employed by computational physicists. Here, we propose the localized active space (LAS) approach as a promising method to successfully bridge this gap. The LAS approach extends the active space concept from multiconfigurational methods such as complete active space self-consistent field theory to multiple molecular fragments via a product-form wave function ansatz. Here, we apply this method to solid state phenomena by treating each unit cell as a fragment with different sets of local quantum numbers (e.g., charge and excitation number). State interaction between these LAS states (LASSI) thus provides a comprehensive basis for the study of charge and energy transfer, meeting and surpassing the capabilities of single-reference fragmentation approaches such as constrained density functional theory (cDFT). Most centrally, we show how combining this LASSI approach with multiconfigurational pair-density functional theory (MC-PDFT) provides an elegant and efficient method to compute band structures that capture multiconfigurational character. We apply the LASSI band structure approach to the computation of band gaps in stretched hydrogen chain, polyacetylene, and bulk nickel oxide (NiO), finding good or excellent quantitative agreement with reference values in all cases. Additionally, we use the LAS basis in one-dimensional model systems to demonstrate its ability to treat difficult solid-state phenomena such as exciton transfer and excitation at p-n junctions.

method development↗

NASA NTRS1979

On the distribution of computation for sequential decoding using the stack algorithm

A method is developed for estimating the computational distribution for the stack algorithm for sequential decoding, that is, the probability that the computation required to decode the first branch of the tree is greater than or equal to N, for small N. The analysis relies heavily on the theory of multitype branching processes. A step in the analysis is the determination of the distribution of the minimum of the cumulative metrics along the transmitted path in the code tree. This is used to obtain the distribution of the number of computations made by the decoder in order to decode the first branch in the tree, and this random variable serves as an approximation of the average number of computations per decoded branch. At information rates below the cutoff rate, the calculated computational performance is virtually identical to that obtained by time-consuming simulations.

Johannesson, R.↗

NASA NTRS1991

Robust and real-time control of magnetic bearings for space engines

Currently, NASA Lewis Research Center is developing magnetic bearings for Space Shuttle Main Engine (SSME) turbopumps. The control algorithms which have been used are based on either the proportional-intergral-derivative control (PID) approach or the linear quadratic (LQ) state space approach. These approaches lead to an acceptable performance only when the system model is accurately known, which is seldom true in practice. For example, the rotor eccentricity, which is a major source of vibration at high speeds, cannot be predicted accurately. Furthermore, the dynamics of a rotor shaft, which must be treated as a flexible system to model the elastic rotor shaft, is infinite dimensional in theory and the controller can only be developed on the basis of a finite number of modes. Therefore, the development of the control system is further complicated by the possibility of closed loop system instability because of residual or uncontrolled modes, the so called spillover problem. Consequently, novel control algorithms for magnetic bearings are being developed to be robust to inevitable parametric uncertainties, external disturbances, spillover phenomenon and noise. Also, as pointed out earlier, magnetic bearings must exhibit good performance at a speed over 30,000 rpm. This implies that the sampling period available for the design of a digital control system has to be of the order of 0.5 milli-seconds. Therefore, feedback coefficients and other required controller parameters have to be computed off-line so that the on-line computational burden is extremely small. The development of the robust and real-time control algorithms is based on the sliding mode control theory. In this method, a dynamic system is made to move along a manifold of sliding hyperplanes to the origin of the state space. The number of sliding hyperplanes equals that of actuators. The sliding mode controller has two parts; linear state feedback and nonlinear terms. The nonlinear terms guarantee that the systems would reach the intersection of all sliding hyperplanes and remain on it when bounds on the errors in the system parameters and external disturbances are known. The linear part of the control drives the system to the origin of state space. Another important feature is that the controller parameter can be computed off-line. Consequently, on-line computational burden is small.

Sinha, Alok↗

NASA NTRS1972

Evaluation of Skylab IB sensitivity to on-pad winds with turbulence

Computer simulation was performed to estimate displacements and bending moments experienced by the SKYLAB 1B vehicle on the launch pad due to atmospheric winds. The vehicle was assumed to be a beam-like structure represented by a finite number of generalized coordinates. Wind flow across the vehicle was treated as a nonhomogeneous, stationary random process. Response computations were performed by the assumption of simple strip theory and application of generalized harmonic analysis. Displacement and bending moment statistics were obtained for six vehicle propellant loading conditions and four representative reference wind profile and turbulence levels. Means, variances and probability distributions are presented graphically for each case. A separate analysis was performed to indicate the influence of wind gradient variations on vehicle response statistics.

Coffin, T.↗

NASA NTRS1994

Control of flexible structures with distributed sensing and processing

Technology is being developed to process signals from distributed sensors using distributed computations. These distributed sensors provide a new feedback capability for vibration control that has not been exploited. Additionally, the sensors proposed are of an optical and distributed nature and could be employed with known techniques of distributed optical computation (Fourier optics, etc.) to accomplish the control system functions of filtering and regulation in a distributed computer. This paper extends the traditional digital, optimal estimation and control theory to include distributed sensing and processing for this application. The design model assumes a finite number of modes which make it amenable to empirical determination of the design model via familiar modal-test techniques. The sensors are assumed to be distributed, but a finite number of point actuators are used. The design process is illustrated by application to a Euler beam. A simulation of the beam is used to design an optimal vibration control system that uses a distributed deflection sensor and nine linear force actuators. Simulations are also used to study the influence of design and processing errors on the performance.

Ghosh, Dave↗