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DOE OSTI2020

Calculation of the detonation state of HN 3 with quantum accuracy

HN 3 is a unique liquid energetic material that exhibits ultrafast detonation chemistry and a transition to metallic states during detonation. We combine the Chebyshev interaction model for efficient simulation (ChIMES) many-body reactive force field and the extended-Lagrangian multiscale shock technique molecular dynamics method to calculate the detonation properties of HN 3 with the accuracy of Kohn–Sham density-functional theory. ChIMES is based on a Chebyshev polynomial expansion and can accurately reproduce density-functional theory molecular dynamics (DFT-MD) simulations for a wide range of unreactive and decomposition conditions of liquid HN 3 . We show that addition of random displacement configurations and the energies of gas-phase equilibrium products in the training set allows ChIMES to efficiently explore the complex potential energy surface. Schemes for selecting force field parameters and the inclusion of stress tensor and energy data in the training set are examined. Structural and dynamical properties and chemistry predictions for the resulting models are benchmarked against DFT-MD. We demonstrate that the inclusion of explicit four-body energy terms is necessary to capture the potential energy surface across a wide range of conditions. Our results generally retain the accuracy of DFT-MD while yielding a high degree of computational efficiency, allowing simulations to approach orders of magnitude larger time and spatial scales. The techniques and recipes for MD model creation we present allow for direct simulation of nanosecond shock compression experiments and calculation of the detonation properties of materials with the accuracy of Kohn–Sham density-functional theory.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1989

Numerically efficient algorithm for model development of high-order systems

A technique for estimating transfer functions in partial fraction expansion form from frequency response data for a high-order system is presented. The problem formulation avoids many of the numerical difficulties associated with high-order polynomials and has the advantage of having the option to fix the camping and frequency of a mode, if known, during the estimation process. The resulting transfer function(s) may be converted to Jordan-Form time domain equations directly. During the implementation of this technique, a frequency and amplitude normalizing window was developed that maximized the efficiency of the optimization algorithm. The combination of estimating the transfer function in factored form, the ability to fix preciously determined parameters and the effectiveness of the normalizing window led to a progressive approach to synthesizing transfer functions from frequency response data for high-order systems.

Parada, L. O.↗

DOE OSTI2021

Influence of non-adiabatic effects on linear absorption spectra in the condensed phase: Methylene blue

Modeling linear absorption spectra of solvated chromophores is highly challenging as contributions are present both from coupling of the electronic states to nuclear vibrations and from solute–solvent interactions. In systems where excited states intersect in the Condon region, significant non-adiabatic contributions to absorption line shapes can also be observed. Here, we introduce a robust approach to model linear absorption spectra accounting for both environmental and non-adiabatic effects from first principles. This model parameterizes a linear vibronic coupling (LVC) Hamiltonian directly from energy gap fluctuations calculated along molecular dynamics (MD) trajectories of the chromophore in solution, accounting for both anharmonicity in the potential and direct solute–solvent interactions. The resulting system dynamics described by the LVC Hamiltonian are solved exactly using the thermalized time-evolving density operator with orthogonal polynomials algorithm (T-TEDOPA). The approach is applied to the linear absorption spectrum of methylene blue in water. We show that the strong shoulder in the experimental spectrum is caused by vibrationally driven population transfer between the bright S1 and the dark S2 states. The treatment of the solvent environment is one of many factors that strongly influence the population transfer and line shape; accurate modeling can only be achieved through the use of explicit quantum mechanical solvation. The efficiency of T-TEDOPA, combined with LVC Hamiltonian parameterizations from MD, leads to an attractive method for describing a large variety of systems in complex environments from first principles.

Dunnett, Angus J. (ORCID:0000000285797826)↗

DOE OSTI2022

Training data selection for accuracy and transferability of interatomic potentials

Abstract Advances in machine learning (ML) have enabled the development of interatomic potentials that promise the accuracy of first principles methods and the low-cost, parallel efficiency of empirical potentials. However, ML-based potentials struggle to achieve transferability, i.e., provide consistent accuracy across configurations that differ from those used during training. In order to realize the promise of ML-based potentials, systematic and scalable approaches to generate diverse training sets need to be developed. This work creates a diverse training set for tungsten in an automated manner using an entropy optimization approach. Subsequently, multiple polynomial and neural network potentials are trained on the entropy-optimized dataset. A corresponding set of potentials are trained on an expert-curated dataset for tungsten for comparison. The models trained to the entropy-optimized data exhibited superior transferability compared to the expert-curated models. Furthermore, the models trained to the expert-curated set exhibited a significant decrease in performance when evaluated on out-of-sample configurations.

36 MATERIALS SCIENCE↗

NASA NTRS2013

An Extension of the Time-Spectral Method to Overset Solvers

Relative motion in the Cartesian or overset framework causes certain spatial nodes to move in and out of the physical domain as they are dynamically blanked by moving solid bodies. This poses a problem for the conventional Time-Spectral approach, which expands the solution at every spatial node into a Fourier series spanning the period of motion. The proposed extension to the Time-Spectral method treats unblanked nodes in the conventional manner but expands the solution at dynamically blanked nodes in a basis of barycentric rational polynomials spanning partitions of contiguously defined temporal intervals. Rational polynomials avoid Runge's phenomenon on the equidistant time samples of these sub-periodic intervals. Fourier- and rational polynomial-based differentiation operators are used in tandem to provide a consistent hybrid Time-Spectral overset scheme capable of handling relative motion. The hybrid scheme is tested with a linear model problem and implemented within NASA's OVERFLOW Reynolds-averaged Navier- Stokes (RANS) solver. The hybrid Time-Spectral solver is then applied to inviscid and turbulent RANS cases of plunging and pitching airfoils and compared to time-accurate and experimental data. A limiter was applied in the turbulent case to avoid undershoots in the undamped turbulent eddy viscosity while maintaining accuracy. The hybrid scheme matches the performance of the conventional Time-Spectral method and converges to the time-accurate results with increased temporal resolution.

Leffell, Joshua Isaac↗

DOE OSTI2021

Practical algorithms for multivariate rational approximation

We present two approaches for computing rational approximations to multivariate functions, motivated by their effectiveness as surrogate models for high-energy physics (HEP) applications. Our first approach builds on the Stieltjes process to efficiently and robustly compute the coefficients of the rational approximation. Our second approach is based on an optimization formulation that allows us to include structural constraints on the rational approximation (in particular, constraints demanding the absence of singularities), resulting in a semi-infinite optimization problem that we solve using an outer approximation approach. We present results for synthetic and real-life HEP data, and we compare the approximation quality of our approaches with that of traditional polynomial approximations.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1972

Rocket ascent G-limited moment-balanced optimization program (RAGMOP)

This document describes the RAGMOP (Rocket Ascent G-limited Momentbalanced Optimization Program) computer program for parametric ascent trajectory optimization. RAGMOP computes optimum polynomial-form attitude control histories, launch azimuth, engine burn-time, and gross liftoff weight for space shuttle type vehicles using a search-accelerated, gradient projection parameter optimization technique. The trajectory model available in RAGMOP includes a rotating oblate earth model, the option of input wind tables, discrete and/or continuous throttling for the purposes of limiting the thrust acceleration and/or the maximum dynamic pressure, limitation of the structural load indicators (the product of dynamic pressure with angle-of-attack and sideslip angle), and a wide selection of intermediate and terminal equality constraints.

Lyons, J. T.↗

NASA NTRS1976

Numerical determination of the transmissibility characteristics of a squeeze film damped forced vibration system

Numerical solutions of the governing equations of motion of a liquid squeeze film damped forced vibration system were carried out to examine the feasibility of using a liquid squeeze film to cushion and protect large structures, such as buildings, located in areas of high seismic activity. The mathematical model used was that for a single degree of freedom squeeze film damped spring mass system. The input disturbance was simulated by curve fitting actual seismic data with an eleventh order Lagranging polynomial technique. Only the normal component of the seismic input was considered. The nonlinear, nonhomogeneous governing differential equation of motion was solved numerically to determine the transmissibility over a wide range of physical parameters using a fourth-order Runge-Kutta technique. It is determined that a liquid squeeze film used as a damping agent in a spring-mass system can significantly reduce the response amplitude for a seismic input disturbance.

Sutton, M. A.↗

NASA NTRS2011

Planck Early Results. XV. Spectral Energy Distributions and Radio Continuum Spectra of Northern Extragalactic Radio Sources

Spectral energy distributions (SEDs) and radio continuum spectra are presented for a northern sample of 104 extragalactic radio sources. based on the Planck Early Release Compact Source Catalogue (ERCSC) and simultaneous multi frequency data. The nine Planck frequencies, from 30 to 857 GHz, are complemented by a set of simultaneous observations ranging from radio to gamma-rays. This is the first extensive frequency coverage in the radio and millimetre domains for an essentially complete sample of extragalactic radio sources, and it shows how the individual shocks, each in their own phase of development, shape the radio spectra as they move in the relativistic jet. The SEDs presented in this paper were fitted with second and third degree polynomials to estimate the frequencies of the synchrotron and inverse Compton (IC) peaks, and the spectral indices of low and high frequency radio data, including the Planck ERCSC data, were calculated. SED modelling methods are discussed, with an emphasis on proper. physical modelling of the synchrotron bump using multiple components. Planck ERCSC data also suggest that the original accelerated electron energy spectrum could be much harder than commonly thought, with power-law index around 1.5 instead of the canonical 2.5. The implications of this are discussed for the acceleration mechanisms effective in blazar shock. Furthermore in many cases the Planck data indicate that gamma-ray emission must originate in the same shocks that produce the radio emission.

Aatrokoski, J.↗

DOE OSTI2023

Beyond Generalized Eigenvalues in Lattice Quantum Field Theory

Two analysis techniques, the generalized eigenvalue method (GEM) or Prony's (or related) method (PM), are commonly used to analyze statistical estimates of correlation functions produced in lattice quantum field theory calculations. GEM takes full advantage of the matrix structure of correlation functions but only considers individual pairs of time separations when much more data exists. PM can be applied to many time separations and many individual matrix elements simultaneously but does not fully exploit the matrix structure of the correlation function. We combine both these methods into a single framework based on matrix polynomials. As these algebraic methods are well known for producing extensive spectral information about statistically-noisy data, the method should be paired with some information criteria, like the recently proposed Bayesean model averaging.

Fleming, George T.↗

DOE OSTI2022

A Non-perturbative Approach to Computing Seismic Normal Modes in Rotating Planets

In this work, a continuous Galerkin method based approach is presented to compute the seismic normal modes of rotating planets. Special care is taken to separate out the essential spectrum in the presence of a fluid outer core using a polynomial filtering eigensolver. The relevant elastic-gravitational system of equations, including the Coriolis force, is subjected to a mixed finite-element method, while self-gravitation is accounted for with the fast multipole method. Our discretization utilizes fully unstructured tetrahedral meshes for both solid and fluid regions. The relevant eigenvalue problem is solved by a combination of several highly parallel and computationally efficient methods. We validate our three-dimensional results in the non-rotating case using analytical results for constant elastic balls, as well as numerical results for an isotropic Earth model from standard “radial” algorithms. We also validate the computations in the rotating case, but only in the slowly-rotating regime where perturbation theory applies, because no other independent algorithms are available in the general case. The algorithm and code are used to compute the point spectra of eigenfrequencies in several Earth and Mars models studying the effects of heterogeneity on a large range of scales.

58 GEOSCIENCES↗

DOE OSTI2022

Improving Schrödinger Equation Implementations with Gray Code for Adiabatic Quantum Computers

We reformulate the continuous-space Schrödinger equation in terms of spin Hamiltonians. For the kinetic energy operator, the critical concept facilitating the reduction in model complexity is the idea of position encoding. A binary encoding of position produces a spin-1/2 Heisenberg-like model and yields exponential improvement in space complexity when compared to classical computing. Encoding with a binary reflected Gray code (BRGC), and a Hamming-distance-2 Gray code (H2GC) reduces the model complexity down to the 𝑋⁢𝑍 and transverse Ising model, respectively. For 𝐴 qubits BRGC yields 2 𝐴 positions and is reduced to its 2-local form with O⁡(𝐴) ancillary qubits. H2GC yields 2 𝐴/2+1 positions with O⁡(𝐴 2 ) three-local penalty terms. We also identify the bijective mapping between diagonal unitaries and the Walsh series, producing the mapping of any real potential to a series of 𝑘 -local Ising models through the fast Walsh transform. Finally, in a finite volume, we provide some numerical evidence to support the claim that the total time needed for adiabatic evolution is protected by the infrared cutoff of the system. As a result, initial state preparation from a free-field wave function to an interacting system is expected to exhibit polynomial time complexity with volume and constant scaling with respect to lattice discretization for all encodings. For H2GC, if the evolution starts with the transverse Hamiltonian due to hardware restrictions, then penalties are dynamically introduced such that the low-lying spectrum reproduces the energy levels of the Laplacian. The adiabatic evolution of the penalty Hamiltonian is therefore sensitive to the ultraviolet scale. It is expected to exhibit polynomial time complexity with lattice discretization, or exponential time complexity with respect to the number of qubits given a fixed volume.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1987

Calculating Effects of Reflector-Antenna Distortions

Mathematical numerical model accurately predicts effects of systematic distortions on radiation pattern of reflector antenna. Techniques for predicting radiation patterns developed previously for reflectors with perfect surfaces and surfaces with random deviations from perfection. New model treats reflectors distorted by thermal, gravitational, and dynamic effects. Diffraction analysis of reflector antenna depends on interpolation of surface description for farfield radiation integral. Local interpolation scheme uses bicubic or higher order polynomial approximation of surface to express desired surface point in terms of nearby known surface points.

Rahmat-Samii, Y.↗

DOE OSTI2023

Evaluating the evidence for exponential quantum advantage in ground-state quantum chemistry

Due to intense interest in the potential applications of quantum computing, it is critical to understand the basis for potential exponential quantum advantage in quantum chemistry. Here we gather the evidence for this case in the most common task in quantum chemistry, namely, ground-state energy estimation, for generic chemical problems where heuristic quantum state preparation might be assumed to be efficient. The availability of exponential quantum advantage then centers on whether features of the physical problem that enable efficient heuristic quantum state preparation also enable efficient solution by classical heuristics. Through numerical studies of quantum state preparation and empirical complexity analysis (including the error scaling) of classical heuristics, in both ab initio and model Hamiltonian settings, we conclude that evidence for such an exponential advantage across chemical space has yet to be found. While quantum computers may still prove useful for ground-state quantum chemistry through polynomial speedups, it may be prudent to assume exponential speedups are not generically available for this problem.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1987

Background stratospheric aerosol reference model

Nearly global SAGE I satellite observations in the nonvolcanic period from March 1979 to February 1980 are used to produce a reference background stratospheric aerosol optical model. Zonally average profiles of the 1.0-micron aerosol extinction for the tropics, midlatitudes, and high latitudes for both hemispheres are given in graphical and tabulated form for the different seasons. A third order polynomial fit to the vertical profile data set is used to derive analytic expressions for the seasonal global means and the yearly global mean. The results have application to the simulation of atmospheric radiative transfer and radiance calculations in atmospheric remote sensing.

Mccormick, M. P.↗

NASA NTRS1990

Inflight estimation of gyro noise

A method is described and demonstrated for estimating single-axis gyro noise levels in terms of the Farrenkopf model parameters. This is accomplished for the Cosmic Background Explorer (COBE) by comparing gyro-propagated attitudes with less accurate single-frame solutions and fitting the squared differences to a third-order polynomial in time. Initial results are consistent with the gyro specifications, and these results are used to determine limits on the duration of batches used to determine attitude. Sources of error are discussed, and guidelines for a more elegant implementation, as part of a batch estimator or filter, are included for future work.

Filla, O. H.↗

DOE OSTI2024

Determination of short- and long-distance contributions in B 0 → K * 0 μ + μ − decays

An amplitude analysis of the B 0 → K * 0 μ + μ − decay is presented. The analysis is based on data collected by the LHCb experiment from proton-proton collisions at s = 7 , 8 and 13 TeV, corresponding to an integrated luminosity of 4.7 fb − 1 . For the first time, Wilson coefficients and nonlocal hadronic contributions are accessed directly from the unbinned data, where the latter are parametrized as a function of q 2 with a polynomial expansion. Wilson coefficients and nonlocal hadronic parameters are determined under two alternative hypotheses: the first relies on experimental information alone, while the second one includes information from theoretical predictions for the nonlocal contributions. Both models obtain similar results for the parameters of interest. The overall level of compatibility with the Standard Model is evaluated to be between 1.8 and 1.9 standard deviations when looking at the C 9 Wilson coefficient alone, and between 1.3 and 1.4 standard deviations when considering the full set of C 9 , C 10 , C 9 ′ and C 10 ′ Wilson coefficients. The ranges reflect the theoretical assumptions made in the analysis. © 2024 CERN, for the LHCb Collaboration 2024 CERN

Aaij, R. (ORCID:0000000305331952)↗

NASA NTRS1991

Atmospheric constituent density profiles from full disk solar occultation experiments

Mathematical methods are described which permit the derivation of the number of density profiles of atmospheric constituents from solar occultation measurements. The algorithm is first applied to measurements corresponding to an arbitrary solar-intensity distribution to calculate the normalized absorption profile. The application of Fourier transform to the integral equation yields a precise expression for the corresponding number density, and the solution is employed with the data given in the form of Laguerre polynomials. The algorithm is employed to calculate the results for the case of uniform distribution of solar intensity, and the results demonstrate the convergence properties of the method. The algorithm can be used to effectively model representative model-density profiles with constant and altitude-dependent scale heights.

Lumpe, J. D.↗