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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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DOE OSTI2022

Low rank approximation in simulations of quantum algorithms

Simulating quantum algorithms on classical computers is challenging when the system size, i.e., the number of qubits used in the quantum algorithm, is moderately large. However, some quantum algorithms and the corresponding quantum circuits can be simulated efficiently on a classical computer if the input quantum state is a low rank tensor and all intermediate states of the quantum algorithm can be represented or approximated by low rank tensors. Here, in this paper, we examine the possibility of simulating a few quantum algorithms by using low-rank canonical polyadic (CP) decomposition to represent the input and all intermediate states of these algorithms. Two rank reduction algorithms are used to enable efficient simulation. We show that some of the algorithms preserve the low rank structure of the input state and can thus be efficiently simulated on a classical computer. However, the rank of the intermediate states in other quantum algorithms can increase rapidly, making efficient simulation more difficult. To some extent, such difficulty reflects the advantage or superiority of a quantum computer over a classical computer. As a result, understanding the low rank structure of a quantum algorithm allows us to identify algorithms that can benefit significantly from quantum computers.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Data-driven quantum approximate optimization algorithm for power systems

Abstract Quantum technology provides a ground-breaking methodology to tackle challenging computational issues in power systems. It is especially promising for Distributed Energy Resources (DERs) dominant systems that have been widely developed to promote energy sustainability. In those systems, knowing the maximum sections of power and data delivery is essential for monitoring, operation, and control. However, high computational effort is required. By leveraging quantum resources, Quantum Approximate Optimization Algorithm (QAOA) provides a means to search for these sections efficiently. However, QAOA performance relies heavily on critical parameters, especially for weighted graphs. Here we present a data-driven QAOA, which transfers quasi-optimal parameters between weighted graphs based on the normalized graph density. We verify the strategy with 39,774 expectation value calculations. Without parameter optimization, our data-driven QAOA is comparable with the Goemans-Williamson algorithm. This work advances QAOA and pilots its practical application to power systems in noisy intermediate-scale quantum devices.

Jing, Hang (ORCID:0000000256343489)↗

DOE OSTI2022

Mana and thermalization: Probing the feasibility of near-Clifford Hamiltonian simulation

Quantum hydrodynamics is the emergent classical dynamics governing transport of conserved quantities in generic strongly interacting quantum systems. Here, recent matrix product operator methods [1,2] have made simulations of quantum hydrodynamics in 1+1D tractable, but they do not naturally generalize to 2+1D or higher, and they offer limited guidance as to the difficulty of simulations on quantum computers. Near-Clifford simulation algorithms are not limited to one dimension, and future error-corrected quantum computers will likely be bottlenecked by non-Clifford operations. We therefore investigate the non-Clifford resource requirements for simulation of quantum hydrodynamics using mana, a resource theory of non-Clifford operations. For infinite-temperature starting states, we find that the mana of subsystems quickly approaches zero, while for starting states with energy above some threshold the mana approaches a nonzero value. Surprisingly, in each case the finite-time mana is governed by the subsystem entropy, not the thermal state mana; we argue that this is because mana is a sensitive diagnostic of finite-time deviations from canonical typicality.

1-dimensional spin chains↗

NASA NTRS1985

Implicit flux-split schemes for the Euler equations

Recent progress in the development of implicit algorithms for the Euler equations using the flux-vector splitting method is described. Comparisons of the relative efficiency of relaxation and spatially-split approximately factored methods on a vector processor for two-dimensional flows are made. For transonic flows, the higher convergence rate per iteration of the Gauss-Seidel relaxation algorithms, which are only partially vectorizable, is amply compensated for by the faster computational rate per iteration of the approximately factored algorithm. For supersonic flows, the fully-upwind line-relaxation method is more efficient since the numerical domain of dependence is more closely matched to the physical domain of dependence. A hybrid three-dimensional algorithm using relaxation in one coordinate direction and approximate factorization in the cross-flow plane is developed and applied to a forebody shape at supersonic speeds and a swept, tapered wing at transonic speeds.

Thomas, J. L.↗

NASA NTRS1988

Parametric study of grid size, time step and turbulence modeling on Navier-Stokes computations over airfoils

An upwind-biased implicit approximate factorization algorithm is applied to several steady and unsteady turbulent flows. The thin layer form of the compressible Navier-Stokes equation is used. Both the flux vector splitting and flux difference splitting methods are used to determine fluxes, and the results are compared. Flux difference splitting predicts results more accurately than flux vector splitting on a given mesh size, but, in its present implementation, is more severely limited by the maximum CFL number for unsteady time accurate flows. Physical aspects of the computations are also examined. An equilibrium turbulent boundary layer model computes generally better steady and unsteady results than a nonequilibrium model when there is little to no boundary layer separation. Conversely, when a significant region of separation exists, the nonequilibrium model performs in better agreement with experiment.

Rumsey, Christopher L.↗

NASA NTRS1994

Dynamical observer for a flexible beam via finite element approximations

The purpose of this view-graph presentation is a computational investigation of the closed-loop output feedback control of a Euler-Bernoulli beam based on finite element approximation. The observer is part of the classical observer plus state feedback control, but it is finite-dimensional. In the theoretical work on the subject it is assumed (and sometimes proved) that increasing the number of finite elements will improve accuracy of the control. In applications, this may be difficult to achieve because of numerical problems. The main difficulty in computing the observer and simulating its work is the presence of high frequency eigenvalues in the finite-element model and poor numerical conditioning of some of the system matrices (e.g. poor observability properties) when the dimension of the approximating system increases. This work dealt with some of these difficulties.

Manitius, Andre↗

NASA NTRS1991

Euler solutions to nonlinear acoustics of non-lifting hovering rotor blades

For the first time a computational fluid dynamics (CFD) method is used to calculate directly the high-speed impulsive (HSI) noise of a non-lifting hovering rotor blade out to a distance of over three rotor radii. In order to accurately propagate the acoustic wave in a stable and efficient manner, an implicit upwind-biased Euler method is solved on a grid with points clustered along the line of propagation. A detailed validation of the code is performed for a rectangular rotor blade at tip Mach numbers ranging from 0.88 to 0.92. The agreement with experiment is excellent at both the sonic cylinder and at 2.18 rotor radii. The agreement at 3.09 rotor radii is still very good, showing improvements over the results from the best previous method. Grid sensitivity studies indicate that with special attention to the location of the boundaries a grid with approximately 60,000 points is adequate. This results in a computational time of approximately 40 minutes on a Cray-XMP. The practicality of the method to calculate HSI noise is demonstrated by expanding the scope of the investigation to examine the rectangular blade as well as a highly swept and tapered blade over a tip Mach number range of 0.80 to 0.95. Comparisons with experimental data are excellent and the advantages of planform modifications are clearly evident. New insight is gained into the mechanisms of nonlinear propagation and the minimum distance at which a valid comparison of different rotors can be made: approximately two rotor radii from the center of rotation.

Baeder, J. D.↗

NASA NTRS1991

Euler solutions to nonlinear acoustics of non-lifting rotor blades

Baeder, J. D.↗

DOE OSTI2021

PDG: A Composite Method Based on the Resolution of the Identity

The Gaussian-3 (G3) composite approach for thermochemical properties is revisited in light of the enhanced computational efficiency and reduced memory costs by applying the resolution-of-the-identity (RI) approximation for two-electron repulsion integrals (ERIs) to the computationally demanding component methods in the G3 model: the energy and gradient computations via the second-order Møller–Plesset perturbation theory (MP2) and the energy computations using the coupled-cluster singles–doubles method augmented with noniterative triples corrections [CCSD(T)]. Efficient implementation of the RI-based methods is achieved by employing a hybrid distributed/shared memory model based on MPI and OpenMP. The new variant of the G3 composite approach based on the RI approximation is termed the RI-G3 scheme, or alternatively the PDG method. The accuracy of the new RI-G3/PDG scheme is compared to the “standard” G3 composite approach that employs the memory-expensive four-center ERIs in the MP2 and CCSD(T) calculations. Taking the computation of the heats of formation of the closed-shell molecules in the G3/99 test set as a test case, it is demonstrated that the RI approximation introduces negligible changes to the mean absolute errors relative to the standard G3 model (less than 0.1 kcal/mol), while the standard deviations remain unaltered. Furthermore, the efficiency and memory requirements for the RI-MP2 and RI-CCSD(T) methods are compared to the standard MP2 and CCSD(T) approaches, respectively. The hybrid MPI/OpenMP-based RI-MP2 energy plus gradient computation is found to attain a 7.5× speedup over the standard MP2 calculations. For the most demanding CCSD(T) calculations, the application of the RI approximation is found to nearly halve the memory demand, confer about a 4–5× speedup for the CCSD iterations, and reduce the computational time for the compute-intensive triples correction step by several hours.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2019

Multilevel Monte Carlo Estimation of Unbiased Expectation via Sample Reuse and the Low Variance Estimation of Asymptotic Rates

A new variant of the multilevel Monte Carlo estimator [5, 3, 9, 12] is presented for the estimation of expectation statistics that utilizes sample reuse in specified levels, explicitly removes approximation error bias associated with numerically computed output quantities of interest that have an asymptotic limit behavior, and permits a low variance estimate of the asymptotic rate of convergence to that limit. In addition, it is shown that this new multilevel Monte Carlo variant can yield a computational cost savings. A review of Monte Carlo and multilevel Monte Carlo estimators is presented that includes analysis of expected value, expected mean squared error, and the calculation of optimized multilevel sample size parameters. The multilevel Monte Carlo estimator produces estimates of expectation for numerically approximated output quantities of interest that are biased by approximation error. When the quantity of interest can be modeled as the asymptotic limit of numerically approximated output quantities of interest, it is theoretically possible to remove this approximation error bias in the multilevel Monte Carlo estimator. In actual implementations, however, this procedure is unreliable due to statistical variability and inaccuracy in estimating the needed asymptotic limit. Analysis and numerical experiment show that the proposed variant of the multilevel Monte Carlo method greatly reduces (in some cases eliminates) the statistical variability in this limit estimation.

Barth, Timothy↗

NASA NTRS1983

Space shuttle propulsion parameter estimation using optional estimation techniques

A regression analyses on tabular aerodynamic data provided. A representative aerodynamic model for coefficient estimation. It also reduced the storage requirements for the "normal' model used to check out the estimation algorithms. The results of the regression analyses are presented. The computer routines for the filter portion of the estimation algorithm and the :"bringing-up' of the SRB predictive program on the computer was developed. For the filter program, approximately 54 routines were developed. The routines were highly subsegmented to facilitate overlaying program segments within the partitioned storage space on the computer.

Source record↗

NASA NTRS2018

Using Adaptive Mesh Refinement to Study Grid Resolution Effects for Shock-Boundary Layer Interactions

Adaptive Mesh Refinement (AMR) promises a much more computationally efficient means to obtain a discrete approximation to a continuous boundary value problem of a specified accuracy than classic isotropic grid refinement. The AMR capability of OVERFLOW (a computational fluid dynamics (CFD) code) is utilized to provide estimates of the exact analytical solutions to problems of interest to turbulence modeling. Predictions of surface pressure and skin friction, essentially the state of stress at the surface, shows little difference with grids believed to be "grid resolved." Velocity profiles, on the other hand, show marked differences in flows with shocks. The AMR method, as implemented in OVERFLOW 2.2k, appears to provide the ability to produce arbitrarily accurate solutions at a predictable cost much smaller than classic uniform mesh refinement.

Turbulence Modeling↗

NASA NTRS1989

Application of Newton's method to the postbuckling of rings under pressure loadings

The postbuckling response of circular rings (or long cylinders) is examined. The rings are subjected to four types of external pressure loadings; each type of pressure is defined by its magnitude and direction at points on the buckled ring. Newton's method is applied to the nonlinear differential equations of the exact inextensional theory for the ring problem. A zeroth approximation for the solution of the nonlinear equations, based on the mode shape corresponding to the first buckling pressure, is derived in closed form for each of the four types of pressure. The zeroth approximation is used to start the iteration cycle in Newton's method to compute numerical solutions of the nonlinear equations. The zeroth approximations for the postbuckling pressure-deflection curves are compared with the converged solutions from Newton's method and with similar results reported in the literature.

Thurston, Gaylen A.↗

NASA NTRS1977

Digital overlaying of the universal transverse Mercator grid with LANDSAT data derived products

Picture elements of data from the LANDSAT multispectral scanner are correlated with the universal tranverse Mercator grid. In the procedure, a series of computer modules was used to make approximations of universal transverse Mercator grid locations for all picture elements from the grid locations of a limited number of known control points and to provide display and digital storage of the data. The software has been written in FORTRAN 4 language for a Varian 70-series computer.

Graham, M. H.↗

DOE OSTI2023

Differentiable Earth mover’s distance for data compression at the high-luminosity LHC

Abstract The Earth mover’s distance (EMD) is a useful metric for image recognition and classification, but its usual implementations are not differentiable or too slow to be used as a loss function for training other algorithms via gradient descent. In this paper, we train a convolutional neural network (CNN) to learn a differentiable, fast approximation of the EMD and demonstrate that it can be used as a substitute for computing-intensive EMD implementations. We apply this differentiable approximation in the training of an autoencoder-inspired neural network (encoder NN) for data compression at the high-luminosity LHC at CERN The goal of this encoder NN is to compress the data while preserving the information related to the distribution of energy deposits in particle detectors. We demonstrate that the performance of our encoder NN trained using the differentiable EMD CNN surpasses that of training with loss functions based on mean squared error.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2020

Rapid Assessment of Autoignition Propensity in Novel Fuels and Blends

We developed a computational strategy to correlate bulk combustion metrics of novel fuels and blends in the low-temperature autoignition regime with measurements of key combustion intermediates in a small-volume, dilute, high-pressure reactor. We used neural net analysis of a large simulation dataset to obtain an approximate correlation and proposed experimental and computational steps needed to refine such a predictive correlation. We also designed and constructed a high-pressure laboratory apparatus to conduct the proposed measurements and demonstrated its performance on three canonical fuels: n-heptane, i-octane, and dimethyl ether.

10 SYNTHETIC FUELS↗

DOE OSTI2025

Off-shell vertices in heavy particle effective theories and B → Dπℓν

We study the modifications to decay amplitudes in heavy to heavy semileptonic decays with multiple hadrons in the final state due to intermediate heavy hadrons being off-shell or having a finite width. Combining Heavy Hadron Chiral Perturbation Theory (HHχPT) with a BCFW on-shell factorization formula, we show that these effects induce O (1/M) corrections to the standard results computed in the narrow-width approximation and therefore are important in extracting form factors from data. A combination of perturbative unitarity, analyticity, and reparameterization invariance fully determine these corrections in terms of known Isgur-Wise functions without the need to introduce new form factors. In doing so, we develop a novel technique to compute the boundary term at complex infinity in the BCFW formula for theories with derivatively coupled scalars. While we have used the $\overline{B}$ → Dπℓν decay as an example, these techniques can generally be applied to effective field theories with (multiple) distinct reference vectors. Article PDF

Chiral Lagrangian↗

DOE OSTI2021

Fully variational incremental CASSCF

We report the complete-active-space self-consistent field (CASSCF) method is a canonical electronic structure theory that holds a central place in conceptualizing and practicing first principles simulations. For application to realistic molecules, however, the CASSCF must be approximated to circumvent its exponentially scaling computational costs. Applying the many-body expansion - also known as the method of increments - to CASSCF (iCASSCF) has been shown to produce a polynomially scaling method that retains much of the accuracy of the parent theory and is capable of treating full valence active spaces. Due to an approximation made in the orbital gradient, the orbital parameters of the original iCASSCF formulation could not be variationally optimized, which limited the accuracy of its nuclear gradient. Herein, a variational iCASSCF is introduced and implemented, where all parameters are fully optimized during energy minimization. This method is able to recover electronic correlations from the full valence space in large systems, produce accurate gradients, and optimize stable geometries as well as transition states. Demonstrations on challenging test cases, such as the oxoMn(salen)Cl complex with 84 electrons in 84 orbitals and the automerization of cyclobutadiene, show that the fully variational iCASSCF is a powerful tool for describing challenging molecular chemistries.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗