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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Scalable implementation of polynomial filtering for density functional theory calculation in PARSEC

In this work, we present an efficient implementation of polynomial filtering methods in PARSEC, a real-space pseudopotential based Kohn–Sham density functional theory solver. The implementation described here improves upon a Chebyshev-filtered subspace iteration algorithm used in the previous version of PARSEC. We present a hybrid polynomial filtering scheme that combines Chebyshev-filtered subspace iteration and a spectrum slicing method that partitions the spectrum into several spectral slices and uses bandpass-filtered subspace iteration to compute approximate eigenpairs within each interior slice simultaneously. We describe a procedure to partition a spectrum and construct polynomial filters. We also discuss a number of practical issues such as the use of appropriate data layouts for carrying out the computation on a two-dimensional process grid and how to achieve good load balance by allocating an appropriate number of process groups to each spectral slice. Numerical examples are presented to demonstrate the effectiveness of the hybrid polynomial filtering method as well as the superior parallel scalability of spectrum slicing in comparison to that of Chebyshev-filtered subspace iteration.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Phase retrieval and reconstruction of coherent synthesis by genetic algorithm

Abstract In the context of diffractive optics, phase retrieval is a heavily investigated process of recreating an entire complex electric field from partial amplitude-only information through iterative algorithms. However, existing methods can fall into local minima during reconstructions or struggle to recover unusual and novel electric field distributions. We present a numerical method based on a global-optimization genetic algorithm that reconstructs non-trivial electric field distributions from single diffracted intensity distributions. Diffraction and propagation of the optical fields over arbitrary distances is modeled through implementation of the angular spectrum technique. Additionally, a coherently-locked laser array system is used as an experimental case-study demonstrating 0.09 π phase reconstruction accuracy of initial laser parameters from single intensity images.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Quantum Local Search with the Quantum Alternating Operator Ansatz

We present a new hybrid, local search algorithm for quantum approximate optimization of constrained combinatorial optimization problems. We focus on the Maximum Independent Set problem and demonstrate the ability of quantum local search to solve large problem instances on quantum devices with few qubits. This hybrid algorithm iteratively finds independent sets over carefully constructed neighborhoods and combines these solutions to obtain a global solution. We study the performance of this algorithm on 3-regular, Community, and Erdős-Rényi graphs with up to 100 nodes.

Tomesh, Teague↗
DOE OSTI2023

Dynamic Asset Allocation with Expected Shortfall via Quantum Annealing

Recent advances in quantum hardware offer new approaches to solve various optimization problems that can be computationally expensive when classical algorithms are employed. We propose a hybrid quantum-classical algorithm to solve a dynamic asset allocation problem where a target return and a target risk metric (expected shortfall) are specified. We propose an iterative algorithm that treats the target return as a constraint in a Markowitz portfolio optimization model, and dynamically adjusts the target return to satisfy the targeted expected shortfall. The Markowitz optimization is formulated as a Quadratic Unconstrained Binary Optimization (QUBO) problem. The use of the expected shortfall risk metric enables the modeling of extreme market events. We compare the results from D-Wave’s 2000Q and Advantage quantum annealers using real-world financial data. Both quantum annealers are able to generate portfolios with more than 80% of the return of the classical optimal solutions, while satisfying the expected shortfall. We observe that experiments on assets with higher correlations tend to perform better, which may help to design practical quantum applications in the near term.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

SISSO (Sure-independence-screening sparsifying-operator regressor)

Implementation of the SISSO regression algorithm in MATLAB. The SISSO regression algorithm iteratively selects model features from candidates, converging even when the number of possible features is much greater than the number of available data points. Includes a test script that validates the algorithm by replicating the results using data and procedure from https://analytics-toolkit.nomad-coe.eu/hub/user-redirect/notebooks/tutorials/compressed_sensing.ipynb. Python code from the SISSO regressor in 'sisso.py', from the link above, was used as the basis for developing the MATLAB implementation. The SISSO regression algorithm is detailed by the original authors in R. Ouyang, S. Curtarolo, E. Ahmetcik et al., Phys. Rev. Mater. 2, 083802 (2018), R. Ouyang, E. Ahmetcik, C. Carbogno, M. Scheffler, and L. M. Ghiringhelli, J. Phys.: Mater. 2, 024002 (2019).

Gasper, Paul↗
DOE OSTI2024

Multi deep learning-based stochastic microstructure reconstruction and high-fidelity micromechanics simulation of time-dependent ceramic matrix composite response

A multi deep learning-based framework is developed for efficient, automated microstructure reconstruction and generation of stochastic representative volume elements (SRVEs) with periodic boundary conditions (PBCs) for accurate modeling of ceramic matrix composite (CMC) response. The methodology comprises a convolutional neural network coupled with regression layers to act as a vanilla regression network for semantic segmentation of the microstructure, allowing accurate characterization of the phases and their distributions at the microscale. Scanning electron microscope and confocal microscope are used to obtain C/SiNC and SiC/SiNC CMCs micrographs for vanilla regression testing. Microstructure variability in terms of fiber volume fraction and porosity are quantified through the output regression layer, ensuring accurate representation of material variability in SRVE construction. Generative adversarial network (GAN) and its variants are designed to produce high-fidelity SRVE, spanning CMCs microstructure variability space. A circular padding algorithm is developed to generate SRVEs with PBCs during training of GANs. The accuracy of the generated SRVEs is established through micromechanics simulations, where an efficient formulation of the high-fidelity generalized methods of cells (HFGMC) approach is used to compute the effective mechanical properties. Furthermore, an iterative algorithm is implemented in the HFGMC solver to simulate time-dependent deformation of SiC/SiNC subjected to creep loading conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Nonlinear, real-time optimization for actuator management in tokamaks

Experiments in DIII-D have been carried out to test a novel actuator management approach in tokamaks. Here, the actuator management scheme is posed as a nonlinear-optimization problem in which the actuator commands are calculated in real time according to the changing control priorities, plasma state, and actuator availability. Such optimization problem is solved using the augmented Lagrangian method, combined with a gradient projection method and a conjugate-gradient iteration algorithm. The algorithmic approach followed in this work does not depend on the particular control objectives or actuators considered, which facilitates its integration with other independently-designed control components within a plasma-control system. In addition, the actuator-management algorithm is able to handle the optimization problem in a computationally efficient manner, making it suitable for real-time implementations. Initial DIII-D results in the steady-state high-q min scenario have demonstrated the capabilities of the actuator manager to perform both simultaneous multiple mission and repurposing sharing, which will be required in ITER.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Lanczos Algorithm, the Transfer Matrix, and the Signal-to-Noise Problem

This Letter introduces a method for determining the energy spectrum of lattice quantum chromodynamics by applying the Lanczos algorithm to the transfer matrix and using a bootstrap generalization of the Cullum-Willoughby method to filter out spurious eigenvalues. Proof-of-principle analyses of the simple harmonic oscillator and the lattice quantum chromodynamics proton mass demonstrate that this method provides faster ground-state convergence than the “effective mass,” which is related to the power-iteration algorithm. Lanczos provides more accurate energy estimates than multistate fits to correlation functions with small imaginary times while achieving comparable statistical precision. Two-sided error bounds are computed for Lanczos results and guarantee that excited-state effects cannot shift Lanczos results far outside their statistical uncertainties.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Q-BEEP: Quantum Bayesian Error Mitigation Employing Poisson Modeling over the Hamming Spectrum

Quantum computing technology has grown rapidly in recent years, with new technologies being explored, error rates being reduced, and quantum processor’s qubit capacity growing. However, near-term quantum algorithms are still unable to be induced without compounding consequential levels of noise, leading to non-trivial erroneous results. Quantum Error Correction (in-situ error mitigation) and Quantum Error Mitigation (post-induction error mitigation) are promising fields of research within the quantum algorithm scene, aiming to alleviate quantum errors, increasing the overall fidelity and hence the overall quality of circuit induction. Earlier this year, a pioneering work, namely HAMMER, published in ASPLOS-22 demonstrated the existence of a latent structure regarding post-circuit induction errors when mapping to the Hamming spectrum. However, they intuitively assumed that errors occur in local clusters, and that at higher average Hamming distances this structure falls away. In this work, we show that such a correlation structure is not only local but extends certain non-local clustering patterns which can be precisely described by a Poisson distribution model taking the input circuit, the device run time status (i.e., calibration statistics) and qubit topology into consideration. Using this quantum error characterizing model, we developed an iterative algorithm over the generated Bayesian network state-graph for post-induction error mitigation. Thanks to more precise modeling of the error distribution latent structure and the new iterative method, our Q-Beep approach provides state of the art performance and can boost circuit execution fidelity by up to 234.6% on Bernstein-Vazirani circuits and on average 71.0% on QAOA solution quality, using 16 practical IBMQ quantum processors. For other benchmarks such as those in QASMBench, the fidelity improvement is up to 17.8%. Q-Beep is a light-weight post-processing technique that can be performed offline and remotely, making it a useful tool for quantum vendors to integrate and provide more reliable circuit induction results.

Stein, Samuel A.↗
DOE OSTI2022

Characterization of single-shot attosecond pulses with angular streaking photoelectron spectra

Most of the traditional attosecond pulse retrieval algorithms are based on a so-called attosecond streak camera technique, in which the momentum of the electron is shifted by an amount depending on the relative time delay between the attosecond pulse and the streaking infrared pulse. Thus, temporal information of the attosecond pulse is encoded in the amount of momentum shift in the streaked photoelectron momentum spectrogram S(p,τ), where p is the momentum of the electron along the polarization direction and τ is the time delay. An iterative algorithm is then employed to reconstruct the attosecond pulse from the streaking spectrogram. This method, however, cannot be applied to attosecond pulses generated from free-electron x-ray lasers where each single shot is different and stochastic in time. However, using a circularly polarized infrared laser as the streaking field, a two (or three)-dimensional angular streaking electron spectrum can be used to retrieve attosecond pulses for each shot, as well as the time delay with respect to the circularly polarized IR field. Here we show that a retrieval algorithm previously developed for the traditional streaking spectrogram can be modified to efficiently characterize single-shot attosecond pulses. The methods have been applied to retrieve 188 single shots from recent experiments. We analyze the statistical behavior of these 188 pulses in terms of pulse duration, bandwidth, pulse peak energy, and time delay with respect to the IR field. Furthermore, the retrieval algorithm is efficient and can be easily used to characterize a large number of shots in future experiments for attosecond pulses at free-electron x-ray laser facilities.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Using the Gerchberg-Saxton algorithm to reconstruct nonmodulated pyramid wavefront sensor measurements

Adaptive optics (AO) is a technique to improve the resolution of ground-based telescopes by correcting, in real-time, optical aberrations due to atmospheric turbulence and the telescope itself. With the rise of Giant Segmented Mirror Telescopes (GSMT), AO is needed more than ever to reach the full potential of these future observatories. One of the main performance drivers of an AO system is the wavefront sensing operation, consisting of measuring the shape of the above mentioned optical aberrations. Aims. The non-modulated pyramid wavefront sensor (nPWFS) is a wavefront sensor with high sensitivity, allowing the limits of AO systems to be pushed. The high sensitivity comes at the expense of its dynamic range, which makes it a highly non-linear sensor. We propose here a novel way to invert nPWFS signals by using the principle of reciprocity of light propagation and the Gerchberg-Saxton (GS) algorithm. We test the performance of this reconstructor in two steps: the technique is first implemented in simulations, where some of its basic properties are studied. Then, the GS reconstructor is tested on the Santa Cruz Extreme Adaptive optics Laboratory (SEAL) testbed located at the University of California Santa Cruz. This new way to invert the nPWFS measurements allows us to drastically increase the dynamic range of the reconstruction for the nPWFS, pushing the dynamics close to a modulated PWFS. The reconstructor is an iterative algorithm requiring heavy computational burden, which could be an issue for real-time purposes in its current implementation. However, this new reconstructor could still be helpful in the case of many wavefront control operations. In conclusion, this reconstruction technique has also been successfully tested on the Santa Cruz Extreme AO Laboratory (SEAL) bench where it is now used as the standard way to invert nPWFS signal.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

Coupling High-Throughput Experiments and Regression Algorithms to Optimize PGM-Free ORR Electrocatalyst Synthesis

Over the past decades, significant improvement has been achieved in the performance of platinum group metal-free (PGM-free) materials as an alternative to Pt-based electrocatalysts for oxygen reduction reaction (ORR). However, further progress in ORR activity requires evaluation of precursors and synthesis approaches. In response to this challenge, we generated a first of its kind experimental data set of 36 samples using high-throughput synthesis and activity measurements. Several control parameters (e.g., Fe precursor identity, the precursor content, and pyrolysis temperature) were varied. We then developed several state-of-the-art machine learning (ML) based regression models to predict ORR activity, dependent on selected synthesis variables. Through an iterative algorithm, higher prediction accuracy (smaller root-mean-square error) was achieved. We identified that gradient boosting regression (GBR) and support vector regression (SVR), among several methods, work best for this data set. Aided by our ML-based surrogate models, we decided to alter catalyst synthesis conditions, which resulted in a 36% increase in measured ORR activity in comparison to the maximum ORR mass activity value of 21.9 A/g catalyst in the original data set. Overall, this combined experiment and machine learning approach represents a promising path forward toward developing highly efficient next-generation ORR electrocatalysts and, more generally, functional materials.

25 ENERGY STORAGE↗
DOE OSTI2023

Hierarchical ensemble Kalman methods with sparsity-promoting generalized gamma hyperpriors

This paper introduces a computational framework to incorporate flexible regularization techniques in ensemble Kalman methods, generalizing the iterative alternating scheme to nonlinear inverse problems. The proposed methodology approximates the maximum a posteriori (MAP) estimate of a hierarchical Bayesian model characterized by a conditionally Gaussian prior and generalized gamma hyperpriors. Suitable choices of hyperparameters yield sparsity-promoting regularization. We propose an iterative algorithm for MAP estimation, which alternates between updating the unknown with an ensemble Kalman method and updating the hyperparameters in the regularization to promote sparsity. Here, the effectiveness of our methodology is demonstrated in several computed examples, including compressed sensing and subsurface flow inverse problems.

Ensemble Kalman methods↗
DOE OSTI2024

Estimating Sparse Direct Effects in Multivariate Regression With the Spike-and-Slab LASSO

The multivariate regression interpretation of the Gaussian chain graph model simultaneously parametrizes (i) the direct effects of p predictors on q outcomes and (ii) the residual partial covariances between pairs of outcomes. We introduce a new method for fitting sparse versions of these models with spike-and-slab LASSO (SSL) priors. We develop an Expectation Conditional Maximization algorithm to obtain sparse estimates of the p × q matrix of direct effects and the q × q residual precision matrix. Our algorithm iteratively solves a sequence of penalized maximum likelihood problems with self-adaptive penalties that gradually filter out negligible regression coefficients and partial covariances. Because it adaptively penalizes individual model parameters, our method is seen to outperform fixed-penalty competitors on simulated data. We establish the posterior contraction rate for our model, buttressing our method’s excellent empirical performance with strong theoretical guarantees. Using our method, we estimated the direct effects of diet and residence type on the composition of the gut microbiome of elderly adults.

EM algorithm↗
DOE OSTI2024

State Preparation in Quantum Algorithms for Fragment-Based Quantum Chemistry

State preparation for quantum algorithms is crucial for achieving high accuracy in quantum chemistry and competing with classical algorithms. The localized active space–unitary coupled cluster (LAS–UCC) algorithm iteratively loads a fragment-based multireference wave function onto a quantum computer. Here, in this study, we compare two state preparation methods, quantum phase estimation (QPE) and direct initialization (DI), for each fragment. We test the two state preparation methods on three systems, ranging from a model system, a set of interacting hydrogen molecules, to more realistic chemical problems, like the C–C double bond breaking in transbutadiene and the spin ladder in a bimetallic system. We analyze the impact of QPE parameters, such as the number of ancilla qubits and Trotter steps, on the prepared state. We find a trade-off between the methods, where DI requires fewer resources for smaller fragments, while QPE is more efficient for larger fragments. Our resource estimates highlight the benefits of system fragmentation in state preparation for subsequent quantum chemical calculations. These findings have broad applications for preparing multireference quantum chemical wave functions on quantum circuits that can be used for realistic chemical applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Bayesian learning of orthogonal embeddings for multi-fidelity Gaussian Processes

Uncertainty propagation in complex engineering systems often poses significant computational challenges related to modeling and quantifying probability distributions of model outputs, as those emerge as the result of various sources of uncertainty that are inherent in the system under investigation. Gaussian Processes regression (GPs) is a robust meta-modeling technique that allows for fast model prediction and exploration of response surfaces. Multi-fidelity variations of GPs further leverage information from cheap and low fidelity model simulations in order to improve their predictive performance on the high fidelity model. In order to cope with the high volume of data required to train GPs in high dimensional design spaces, a common practice is to introduce latent design variables that are typically projections of the original input space to a lower dimensional subspace, and therefore substitute the problem of learning the initial high dimensional mapping, with that of training a GP on a low dimensional space. Here in this paper, we present a Bayesian approach to identify optimal transformations that map the input points to low dimensional latent variables. The \projection" mapping consists of an orthonormal matrix that is considered a priori unknown and needs to be inferred jointly with the GP parameters, conditioned on the available training data. The proposed Bayesian inference scheme relies on a two-step iterative algorithm that samples from the marginal posteriors of the GP parameters and the projection matrix respectively, both using Markov Chain Monte Carlo (MCMC) sampling. In order to take into account the orthogonality constraints imposed on the orthonormal projection matrix, a Geodesic Monte Carlo sampling algorithm is employed, that is suitable for exploiting probability measures on manifolds. We extend the proposed framework to multi-fidelity models using GPs including the scenarios of training multiple outputs together. We validate our framework on three synthetic problems with a known lower-dimensional subspace. The benefits of our proposed framework, are illustrated on the computationally challenging aerodynamic optimization of a last-stage blade for an industrial gas turbine, where we study the effect of an 85-dimensional shape parameterization of a three-dimensional airfoil on two output quantities of interest, specifically on the aerodynamic efficiency and the degree of reaction

42 ENGINEERING↗
DOE OSTI2023

Piecewise linear approximation with minimum number of linear segments and minimum error: A fast approach to tighten and warm start the hierarchical mixed integer formulation

In several areas of economics and engineering, it is often necessary to fit discrete data points or approximate nonlinear functions with continuous functions. Piecewise linear (PWL) functions are a convenient way to achieve this. PWL functions can be modeled in mathematical problems using only linear and integer variables. Moreover, there is a computational benefit in using PWL functions that have the least possible number of segments. This work proposes a novel hierarchical mixed integer linear programming (MILP) formulation that identifies a continuous PWL approximation with minimum number of linear segments for a given target maximum error. The proposed MILP formulation also identifies the solution with the least maximum error among the solutions with minimum number of segments. Then, this work proposes a fast iterative algorithm that identifies non necessarily continuous PWL approximations by solving O(S log N) linear programming (LP) problems, where N is the number of data points and S is the minimum number of segments in the non necessarily continuous case. This work demonstrates that tight bounds for the MILP problem can be derived from these approximations. Next, a fast algorithm is introduced to transform a non necessarily continuous PWL approximation into a continuous one. Finally, the tight bounds and the continuous PWL approximations are used to tighten and warm start the MILP problem. The tightened formulation is shown in experimental results to be more efficient, especially for large data sets, with a solution time that is up to two orders of magnitude less than the existing literature.

97 MATHEMATICS AND COMPUTING↗