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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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NASA NTRSDate not supplied

Self-consistent Quantum Iteratively Sparsified Hamiltonian Algorithm (SQuISH)

Due to coherence time limitations, reducing the resources required to run quantum algorithms and simulate physical systems on a quantum computer is crucial. With regards to Hamiltonian simulation, a significant effort has focused on building efficient algorithms using various factorizations and truncations, typically derived from the Hamiltonian alone. We introduce a new paradigm for improving Hamiltonian simulation and reducing the cost of ground state problems based on ideas recently developed for classical chemistry simulations. The key idea is that one can find efficient ways to reduce resources needed by quantum algorithms by making use of two key pieces of information: the Hamiltonian operator and an approximate ground state wavefunction. We refer to our algorithm as the self-consistent quantum iteratively sparsified Hamiltonian (SQuISH). By performing our scheme iteratively, one can drive SQuISH to create an accurate wavefunction using a truncated, resource-efficient Hamiltonian. By utilizing this more compact Hamiltonian, our algorithm provides an approach to reduce the gate complexity of ground state calculations on quantum hardware. As proof of principle, we implement SQuISH using configuration interaction for small molecules and coupled cluster for larger systems. Through our combination of approaches, we demonstrate how it performs on a range of systems, the largest of which would require more than 200 qubits to run on quantum hardware.

Diana Chamaki↗
NASA NTRS1984

An improved computational approach for multilevel optimum design

A penalty-function algorithm employing Newton's method with approximate second derivatives (Haftka and Starnes, 1980) is developed for two-level hierarchical design optimization problems. The difficulties posed by discontinuous behavior in typical multilevel problems are explained and illustrated for the case of a three-bar truss; the algorithm is formulated; and its advantages are demonstrated in the problem of a portal framework having three beams (described by six cross-section parameters), subjected to two loading conditions, and to be constructed in six different materials for comparison. The final design parameters are listed in a table.

Haftka, R. T.↗
NASA NTRS2011

Numerical Solution of the Radiative Transfer Equation: X-Ray Spectral Formation from Cylindrical Accretion onto a Magnetized Neutron Star

Predicting the emerging X-ray spectra in several astrophysical objects is of great importance, in particular when the observational data are compared with theoretical models. This requires developing numerical routines for the solution of the radiative transfer equation according to the expected physical conditions of the systems under study. Aims. We have developed an algorithm solving the radiative transfer equation in the Fokker-Planck approximation when both thermal and bulk Comptonization take place. The algorithm is essentially a relaxation method, where stable solutions are obtained when the system has reached its steady-state equilibrium. Methods. We obtained the solution of the radiative transfer equation in the two-dimensional domain defined by the photon energy E and optical depth of the system pi using finite-differences for the partial derivatives, and imposing specific boundary conditions for the solutions. We treated the case of cylindrical accretion onto a magnetized neutron star. Results. We considered a blackbody seed spectrum of photons with exponential distribution across the accretion column and for an accretion where the velocity reaches its maximum at the stellar surface and at the top of the accretion column, respectively. In both cases higher values of the electron temperature and of the optical depth pi produce flatter and harder spectra. Other parameters contributing to the spectral formation are the steepness of the vertical velocity profile, the albedo at the star surface, and the radius of the accretion column. The latter parameter modifies the emerging spectra in a specular way for the two assumed accretion profiles. Conclusions. The algorithm has been implemented in the XPEC package for X-ray fitting and is specifically dedicated to the physical framework of accretion at the polar cap of a neutron star with a high magnetic field (approx > 10(exp 12) G). This latter case is expected to be of typical accreting systems such as X-ray pulsars and supergiant fast X ray transients.

Fairnelli, R.↗
NASA NTRS2015

Construction of Polarimetric Radar-Based Reference Rain Maps for the Iowa Flood Studies Campaign

The Global Precipitation Measurement (GPM) Mission Iowa Flood Studies (IFloodS) campaign was conducted in central and northeastern Iowa during the months of April-June, 2013. Specific science objectives for IFloodS included quantification of uncertainties in satellite and ground-based estimates of precipitation, 4-D characterization of precipitation physical processes and associated parameters (e.g., size distributions, water contents, types, structure etc.), assessment of the impact of precipitation estimation uncertainty and physical processes on hydrologic predictive skill, and refinement of field observations and data analysis approaches as they pertain to future GPM integrated hydrologic validation and related field studies. In addition to field campaign archival of raw and processed satellite data (including precipitation products), key ground-based platforms such as the NASA NPOL S-band and D3R Ka/Ku-band dual-polarimetric radars, University of Iowa X-band dual-polarimetric radars, a large network of paired rain gauge platforms, and a large network of 2D Video and Parsivel disdrometers were deployed. In something of a canonical approach, the radar (NPOL in particular), gauge and disdrometer observational assets were deployed to create a consistent high-quality distributed (time and space sampling) radar-based ground "reference" rainfall dataset, with known uncertainties, that could be used for assessing the satellite-based precipitation products at a range of space/time scales. Subsequently, the impact of uncertainties in the satellite products could be evaluated relative to the ground-benchmark in coupled weather, land-surface and distributed hydrologic modeling frameworks as related to flood prediction. Relative to establishing the ground-based "benchmark", numerous avenues were pursued in the making and verification of IFloodS "reference" dual-polarimetric radar-based rain maps, and this study documents the process and results as they pertain specifically to efforts using the NPOL radar dataset. The initial portions of the "process" involved dual-polarimetric quality control procedures which employed standard phase and correlation-based approaches to removal of clutter and non-meteorological echo. Calculation of a scale-adaptive KDP was accomplished using the method of Wang and Chandrasekar (2009; J. Atmos. Oceanic Tech.). A dual-polarimetric blockage algorithm based on Lang et al. (2009; J. Atmos. Oceanic Tech.) was then implemented to correct radar reflectivity and differential reflectivity at low elevation angles. Next, hydrometeor identification algorithms were run to identify liquid and ice hydrometeors. After the quality control and data preparation steps were completed several different dual-polarimetric rain estimation algorithms were employed to estimate rainfall rates using rainfall scans collected approximately every two to three minutes throughout the campaign. These algorithms included a polarimetrically-tuned Z-R algorithm that adjusts for drop oscillations (via Bringi et al., 2004, J. Atmos. Oceanic Tech.), and several different hybrid polarimetric variable approaches, including one that made use of parameters tuned to IFloodS 2D Video Disdrometer measurements. Finally, a hybrid scan algorithm was designed to merge the rain rate estimates from multiple low level elevation angle scans (where blockages could not be appropriately corrected) in order to create individual low-level rain maps. Individual rain maps at each time step were subsequently accumulated over multiple time scales for comparison to gauge network data. The comparison results and overall error character depended strongly on rain event type, polarimetric estimator applied, and range from the radar. We will present the outcome of these comparisons and their impact on constructing composited "reference" rainfall maps at select time and space scales.

Radar↗
NASA NTRS1994

An Algorithm to Generate Deep-Layer Temperatures from Microwave Satellite Observations for the Purpose of Monitoring Climate Change

An algorithm for generating deep-layer mean temperatures from satellite-observed microwave observations is presented. Unlike traditional temperature retrieval methods, this algorithm does not require a first guess temperature of the ambient atmosphere. By eliminating the first guess a potentially systematic source of error has been removed. The algorithm is expected to yield long-term records that are suitable for detecting small changes in climate. The atmospheric contribution to the deep-layer mean temperature is given by the averaging kernel. The algorithm computes the coefficients that will best approximate a desired averaging kernel from a linear combination of the satellite radiometer's weighting functions. The coefficients are then applied to the measurements to yield the deep-layer mean temperature. Three constraints were used in deriving the algorithm: (1) the sum of the coefficients must be one, (2) the noise of the product is minimized, and (3) the shape of the approximated averaging kernel is well-behaved. Note that a trade-off between constraints 2 and 3 is unavoidable. The algorithm can also be used to combine measurements from a future sensor (i.e., the 20-channel Advanced Microwave Sounding Unit (AMSU)) to yield the same averaging kernel as that based on an earlier sensor (i.e., the 4-channel Microwave Sounding Unit (MSU)). This will allow a time series of deep-layer mean temperatures based on MSU measurements to be continued with AMSU measurements. The AMSU is expected to replace the MSU in 1996.

Goldberg, Mitchell D.↗
NASA NTRS1992

A reexamination of the radiative balance of the stratosphere

The radiative balance of the stratosphere is examined in the light of the possible sensitivity of tracers to small changes in the diabatic heating. A comprehensive radiative transfer algorithm is developed on the basis of accurate and efficient methods for use in coupled stratospheric models of chemistry, dynamics, and radiative transfer, and the individual components of the code are validated against available line-by-line calculations. Finally, the results of different approximations commonly employed in radiative transfer algorithms are compared, and their effects on tracer transport are evaluated using a 2D ozone model.

Olaguer, Eduardo P.↗
NASA NTRS2017

Smoothing-Based Relative Navigation and Coded Aperture Imaging

This project will develop an efficient smoothing software for incremental estimation of the relative poses and velocities between multiple, small spacecraft in a formation, and a small, long range depth sensor based on coded aperture imaging that is capable of identifying other spacecraft in the formation. The smoothing algorithm will obtain the maximum a posteriori estimate of the relative poses between the spacecraft by using all available sensor information in the spacecraft formation.This algorithm will be portable between different satellite platforms that possess different sensor suites and computational capabilities, and will be adaptable in the case that one or more satellites in the formation become inoperable. It will obtain a solution that will approach an exact solution, as opposed to one with linearization approximation that is typical of filtering algorithms. Thus, the algorithms developed and demonstrated as part of this program will enhance the applicability of small spacecraft to multi-platform operations, such as precisely aligned constellations and fractionated satellite systems.

Relative positioning↗
NASA NTRS1982

Mixture densities, maximum likelihood, and the EM algorithm

The problem of estimating the parameters which determine a mixture density is reviewed as well as maximum likelihood estimation for it. A particular iterative procedure for numerically approximating maximum likelihood estimates for mixture density problems is considered. This EM algorithm, is a specialization to the mixture density context of a general algorithm of the same name used to approximate maximum likelihood estimates for incomplete data problems. The formulation and theoretical and practical properties of the EM algorithm for mixture densities are discussed focussing in particular on mixtures of densities from exponential families.

Redner, R. A.↗
NASA NTRSDate not supplied

Efficient Implementation for Unitary Coupled Cluster State Preparation for Near-Term Quantum Computers

Unitary coupled cluster theory (UCC) is a common wave function ansatz for quantum simulation of molecular electronic structure using the variational quantum eigenvalue solver (VQE). Even for small molecules using a double-ζ basis, the number of variational parameters required to minimize the electronic energy (i.e., optimize the circuit) is large and beyond the reach of current quantum computers. For example, a circuit simulating C2 using the UCCSD ansatz and the cc-pVDZ basis set with frozen-core will require over 10,000 variational parameters and a Hilbert space of over 10^8 determinants. To make progress on simulating such molecular systems on near-term quantum computers, we explore how much of the optimization can be approximately prepared with classical simulation while reducing the number of optimization steps performed on a quantum device. Recently, Chen, Cheng, and Freericks [J. Chem. Theory Comput. 2021, 17, 841-847] presented an algorithm for the factorized form of the UCC ansatz that allows for efficient UCC optimizations on classical hardware. We flip the algorithm around and use it to prepare approximate quantum circuits for systems that require a large number of qubits to represent. We will present results from our implementation and discuss strategies for incorporating this implementation for algorithms involving near-term quantum computers.

J Wayne Mullinax↗
NASA NTRSDate not supplied

Efficient Implementation for Unitary Coupled Cluster State Preparation for Near-Term Quantum Computers

Unitary coupled cluster theory (UCC) is a common wave function ansatz for quantum simulation of molecular electronic structure using the variational quantum eigenvalue solver (VQE). Even for small molecules using a double-ζ basis, the number of variational parameters required to minimize the electronic energy (i.e., optimize the circuit) is large and beyond the reach of current quantum computers. For example, a circuit simulating C2 using the UCCSD ansatz and the cc-pVDZ basis set with frozen-core will require over 10,000 variational parameters and a Hilbert space of over 10^(8) determinants. To make progress on simulating such molecular systems on near-term quantum computers, we explore how much of the optimization can be approximately prepared with classical simulation while reducing the number of optimization steps performed on a quantum device. Recently, Chen, Cheng, and Freericks [J. Chem. Theory Comput. 2021, 17, 841-847] presented an algorithm for the factorized form of the UCC ansatz that allows for efficient UCC optimizations on classical hardware. We flip the algorithm around and use it to prepare approximate quantum circuits for systems that require a large number of qubits to represent. We will present results from our implementation and discuss strategies for incorporating this implementation for algorithms involving near-term quantum computers.

Quantum Computing↗
NASA NTRSDate not supplied

Efficient Implementation for Unitary Coupled Cluster State Preparation for Near-Term Quantum Computers

Unitary coupled cluster theory (UCC) is a common wave function ansatz for quantum simulation of molecular electronic structure using the variational quantum eigenvalue solver (VQE). Even for small molecules using a double-ζ basis, the number of variational parameters required to minimize the electronic energy (i.e., optimize the circuit) is large and beyond the reach of current quantum computers. For example, a circuit simulating C2 using the UCCSD ansatz and the cc-pVDZ basis set with frozen-core will require over 10,000 variational parameters and a Hilbert space of over 10^(8) determinants. To make progress on simulating such molecular systems on near-term quantum computers, we explore how much of the optimization can be approximately prepared with classical simulation while reducing the number of optimization steps performed on a quantum device. Recently, Chen, Cheng, and Freericks [J. Chem. Theory Comput. 2021, 17, 841-847] presented an algorithm for the factorized form of the UCC ansatz that allows for efficient UCC optimizations on classical hardware. We flip the algorithm around and use it to prepare approximate quantum circuits for systems that require a large number of qubits to represent. We will present results from our implementation and discuss strategies for incorporating this implementation for algorithms involving near-term quantum computers.

Quantum Computing↗
DOE OSTI2025

Quantum Reinforcement Learning for Volt-VAR Control in Power Distribution Systems

Volt-VAR control (VVC) is crucial in active distribution networks for optimizing voltage profiles and minimizing network losses. While traditional deep reinforcement learning (DRL) algorithms exhibit promise for VVC, they often require extensive computational resources to handle such a high-dimensional problem. As a potential solution, quantum reinforcement learning (QRL) algorithms integrate the computational capabilities of quantum computing into the DRL framework. However, existing QRL algorithms struggle with complex VVC problems due to the limitations of current quantum hardware. To bridge this gap, this paper proposes an innovative QRL algorithm featuring an end-to-end architecture that integrates a classical autoencoder, variational quantum circuits (VQCs), and classical post-processing layers. This design efficiently compresses high-dimensional grid states, enabling VQCs to leverage quantum advantages while producing multiple control device outputs tailored for VVC tasks. Numerical studies on three representative distribution systems verify the effectiveness and scalability of the proposed QRL algorithm, and demonstrate its enhanced performance over classical approaches with only approximately 1% of the parameters. Additionally, the robustness of our developed algorithm is validated through noisy quantum environments.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2019

Cloud Scattering Impact on Thermal Radiative Transfer and Global Longwave Radiation

The potential importance of longwave (LW) cloud scattering has been recognized but the actual estimate of this effect on thermal radiation varies greatly among different studies. General circulation models (GCMs) generally neglect or simplify the multiple scattering in the LW. In this study, we use a rigorous radiative transfer algorithm to explicitly consider LW multiple-scattering and apply the GCM to quantify the impact of cloud LW scattering on thermal radiation fluxes. Our study shows that the cloud scattering effect on downward thermal radiation at the surface is concentrated in the infrared atmospheric window spectrum (800–1250 cm9exp −1)). The scattering effect on the outgoing longwave radiation (OLR) is also present in the window region over low clouds but it is mainly in the far-infrared spectrum (300–600 cm(exp −1)) over high clouds. For clouds with small to moderate optical depth (τ < 10), the scattering effect on thermal fluxes shows large variation with the cloud τ and has a maximum at an optical depth of ∼3. For opaque clouds, the scattering effect approaches an asymptote and is smaller and less important. The 2-stream radiative transfer scheme could have an error over 10% with an RMS error around 3.5%–4.0% in the calculated LW flux. This algorithm error of the 2-stream approximation could readily exceed the no-scattering error in the LW, and thus it is worthless to include the time-consuming computation of multiple scattering in a 2-stream radiative transfer scheme. However, the calculation error rapidly decreases as stream number increases and the RMS error in LW flux using the 4-stream scheme is under 0.3%, an accuracy sufficient for most climate studies. We implement the 4-stream discrete-ordinate algorithm in the GISS GCM and run the GCM for 20 years with and without the LW scattering effect, respectively. When cloud LW scattering is included, we find that the global annual mean OLR is reduced by 2.7 W/m(exp 2), and the downward surface flux and the net atmospheric absorption are increased by 1.6 W/m2 and 1.8 W/m(exp 2), respectively. Using one year of ISCCP clouds and running the standalone radiative transfer offline, the global annual mean non-scattering errors in OLR, surface LW downward flux and net atmospheric absorption are 3.6 W/m(exp 2), −1.1 W/m(exp 2), and −2.5 W/m(exp 2), respectively. The global scattering impact of 2.7 W/m(exp 2) on the OLR is small when compared to the typical global OLR value of 240 W/m2, but it is significant when compared to cloud LW radiative forcing (30 W/m2) and net cloud forcing (−14 W/m(exp 2)). Overall, the effect of neglecting scattering on the thermal fluxes is comparable to the reported clear sky radiative effect of doubling CO2.

longwave cloud scattering↗
NASA NTRS2003

Step Bunch Evolution on Vicinal Faces of KDP

For in-situ studies of the formation and evolution of step patterns in solution growth, we have assembled an experimental setup based on Michelson interferometry with the growing crystal surface as one of the reflective surfaces. The device allows data collection over a relatively large area (approximately 4 sq. mm) in situ and in real time during growth. The depth resolution is improved over traditional interferometry using phase-shifted images combining by a suitable algorithm. We achieve a depth resolution of approximately 50 Angstroms. Lateral resolution, dependent on the degree of magnification, is around 0.3 to 5 microns. The crystal chosen as a model in this work is potassium dihydrogen phosphate (KDP), the optically non-linear material widely used in frequency doubling applications. Kinetics of KDP crystallization is well studied so that KDP can serve as a benchmark for our investigations. We present quantitative results on the onset, initial stages and development of instabilities in moving step trains on vicinal crystal surfaces at varying supersaturation, flow rate, and flow direction. The kinetics data suggest that at low supersaturations, step bunching is caused by impurity retardation of the steps, while at higher supersaturations, we link the non-linearity during growth to interdependence of the velocity and density of the steps evidenced in independent experiments. The behavior on the surface is very dynamic, small bunches both merge and split from larger bunches as they travel across the facet. We present evidence that despite these dynamics, under steady conditions there exists a limiting value to step bunch height. This height is reached at distances between 600 and 1000 microns from the step source. In our experiments, we observed the retention of this step bunch height limit up to the path of 1500 microns.

Booth, N. A.↗
DOE OSTI2024

Porting Classical Approaches for Quantum Simulations to Quantum Computers

Simulating quantum many-body systems is one of the most promising problems in which we might anticipate that quantum computers should show quantum advantage. Unfortunately, there is still a gap between this promise and actual practice. New quantum algorithms need to be developed and the current quantum algorithms have various difficulties - e.g efficient state preparation - which must be overcome and improved upon. In many cases, classical approaches need to be ported over to quantum devices. In this project we have developed a suite of new quantum algorithms which makes progress in this regard. We developed a new optimization scheme for variational quantum eigensolvers, UBOS, which mitigates problems with local minimas and barren plateaus while improving convergence to the ground state by an order of magnitude. We developed a new way to utilize qubitization to find ground states of nearly frustration-free Hamiltonians faster than all previous methods. We developed a series of state preparation techniques which helps initialize parameterized quantum circuits into reasonable starting points on which quantum algorithms are then applied. In addition to the development of novel algorithms, it is critical to have classical simulation techniques for approximately simulating quantum circuits which can be used to benchmark and understand quantum algorithms. Toward that end, we developed a novel POVM formalism to simulate quantum circuits as well as exemplify the massive parallelization of tensor network methodologies. Finally, we developed physical understanding of entanglement phase transitions such as many-body localization and random tensor networks.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1975

Algorithms

The implementation of the algorithms used in the flight program to approximate elementary functions and mathematical procedures was checked. This was done by verifying that at least one, and in most cases, more than one function computed through the use of the algorithms was calculated properly. The following algorithms were checked: sine-cosine, arctangent, natural logarithm, square root, inverse square root, as well as the vector dot and cross products.

Source record↗
NASA NTRS2005

Solving Nonlinear Euler Equations with Arbitrary Accuracy

A computer program that efficiently solves the time-dependent, nonlinear Euler equations in two dimensions to an arbitrarily high order of accuracy has been developed. The program implements a modified form of a prior arbitrary- accuracy simulation algorithm that is a member of the class of algorithms known in the art as modified expansion solution approximation (MESA) schemes. Whereas millions of lines of code were needed to implement the prior MESA algorithm, it is possible to implement the present MESA algorithm by use of one or a few pages of Fortran code, the exact amount depending on the specific application. The ability to solve the Euler equations to arbitrarily high accuracy is especially beneficial in simulations of aeroacoustic effects in settings in which fully nonlinear behavior is expected - for example, at stagnation points of fan blades, where linearizing assumptions break down. At these locations, it is necessary to solve the full nonlinear Euler equations, and inasmuch as the acoustical energy is of the order of 4 to 5 orders of magnitude below that of the mean flow, it is necessary to achieve an overall fractional error of less than 10-6 in order to faithfully simulate entropy, vortical, and acoustical waves.

Dyson, Rodger W.↗
NASA NTRS1996

Numerical Algorithms Based on Biorthogonal Wavelets

Wavelet bases are used to generate spaces of approximation for the resolution of bidimensional elliptic and parabolic problems. Under some specific hypotheses relating the properties of the wavelets to the order of the involved operators, it is shown that an approximate solution can be built. This approximation is then stable and converges towards the exact solution. It is designed such that fast algorithms involving biorthogonal multi resolution analyses can be used to resolve the corresponding numerical problems. Detailed algorithms are provided as well as the results of numerical tests on partial differential equations defined on the bidimensional torus.

Ponenti, Pj.↗