SEARCH · Engineering Papers

Results for “range finding algorithm”

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.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 37 records · Page 2

All sources NASA NTRS DOE OSTI

DOE OSTI2024

Improving the Freight Productivity of a Heavy-Duty, Battery Electric Truck by Intelligent Energy Management

This project aimed to enhance the range and reduce the operating costs of battery electric Class 8 trucks traveling over 250 miles daily. This was achieved through the development and implementation of an intelligent-Energy Management System (i-EMS) that leverages vehicle and operations data, physics-aware machine learning algorithms, and vehicle-to-cloud (V2C) connectivity. The project hypothesized that advanced machine learning algorithms and real-time data analytics could significantly improve the energy efficiency and range of these trucks. Key objectives included developing a physics-aware machine learning algorithm, implementing an i-EMS with V2C connectivity and physics-aware spatial data analytics (PSDA), and validating the system’s effectiveness with fleet partners HEB Companies and Murphy Logistics. Extensive data collection from vehicle operations, including vehicle characteristics, road conditions, and payload, was conducted. A machine learning algorithm was developed to predict energy consumption and enable proactive decision-making. The i-EMS was implemented on two Volvo VNR BEVs, with operators receiving charging and routing recommendations. Charging stations were installed at depot locations in Texas and Minnesota, with an additional on-route charger in Minnesota. Significant findings included a 14% range improvement for Murphy Logistics on a highway-driving eco-route and a 22% range improvement for HEB Companies on a city-driving eco-route. The i-EMS utilized rule-based methods and physics-based algorithms to predict and reduce energy consumption, with real-time monitoring and analysis through V2C connectivity enabling proactive decision-making. The project demonstrated the feasibility and economic viability of battery electric Class 8 trucks for long-haul operations, showcasing the potential of physics-aware machine learning in optimizing energy management. The successful implementation of the i-EMS in real-world scenarios validates its practical application and effectiveness, paving the way for the widespread adoption of battery electric vehicles in the freight transportation industry.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2025

Selection of high-redshift Lyman-Break Galaxies from broadband and wide photometric surveys

Here, in this paper, we investigate the possibility of selecting high-redshift Lyman-Break Galaxies (LBG) using current and future broadband wide photometric surveys, such as the Ultraviolet Near Infrared Optical Northern Survey (UNIONS) or the Vera C. Rubin Legacy Survey of Space and Time (LSST), using a Random Forest algorithm. This work is conducted in the context of future large-scale structure spectroscopic surveys like DESI-II, the next phase of the Dark Energy Spectroscopic Instrument (DESI), which will start around 2029. We use deep imaging data from the Hyper Suprime Camera (HSC) and the Canada-France-Hawaii Telescope Large Area U-band Deep Survey (CLAUDS) on the COSMOS and XMM-LSS fields. To predict the selection performance of LBGs with image quality similar to UNIONS, we degrade the u,g,r,i and z bands to UNIONS depth. The Random Forest algorithm is trained with the u,g,r,i and z bands to classify LBGs in the 2.5 < z < 3.5 range. We find that fixing a target density budget of 1,100 deg -2 , the Random Forest approach gives a density of z > 2 targets of 873 deg -2 , and a density of 493 deg -2 of confirmed LBGs after spectroscopic confirmation with DESI. This UNIONS-like selection was tested in a dedicated spectroscopic observation campaign of 1,000 targets with DESI on the COSMOS field, providing a safe spectroscopic sample with a mean redshift of 3. This sample is used to derive forecasts for DESI-II, assuming a sky coverage of 5,000 deg 2 . We predict uncertainties on Alcock-Paczynski parameters α ⊥ and α ∥ to be 0.7% and 1% for 2.6 < z < 3.2, resulting in a potential 2% measurement of the dark energy fraction at high redshift. Additionally, we estimate the uncertainty in local non-Gaussianity and predict σ fNL ≈ 7, which would be comparable to the current best precision achieved by Planck. The latter forecast suggests that achieving the precision required to place stringent constraints on inflationary models (σ fNL ≈ 1) using spectroscopic galaxy surveys necessitates the development of a next-generation (Stage V) spectroscopic survey.

cosmological parameters from LSS↗

DOE OSTI2023

Tensor-to-scalar ratio forecasts for extended LiteBIRD frequency configurations

LiteBIRD is a planned JAXA-led cosmic microwave background (CMB) B-mode satellite experiment aiming for launch in the late 2020s, with a primary goal of detecting the imprint of primordial inflationary gravitational waves. Its current baseline focal-plane configuration includes 15 frequency bands between 40 and 402 GHz, fulfilling the mission requirements to detect the amplitude of gravitational waves with the total uncertainty on the tensor-to-scalar ratio, δr, down to δr < 0.001. A key aspect of this performance is accurate astrophysical component separation, and the ability to remove polarized thermal dust emission is particularly important. In this paper we note that the CMB frequency spectrum falls off nearly exponentially above 300 GHz relative to the thermal dust spectral energy distribution, and a relatively minor high frequency extension can therefore result in even lower uncertainties and better model reconstructions. Specifically, we compared the baseline design with five extended configurations, while varying the underlying dust modeling, in each of which the High-Frequency Telescope (HFT) frequency range was shifted logarithmically toward higher frequencies, with an upper cutoff ranging between 400 and 600 GHz. In each case, we measured the tensor-to-scalar ratio r uncertainty and bias using both parametric and minimum-variance component-separation algorithms. When the thermal dust sky model includes a spatially varying spectral index and temperature, we find that the statistical uncertainty on r after foreground cleaning may be reduced by as much as 30–50% by extending the upper limit of the frequency range from 400 to 600 GHz, with most of the improvement already gained at 500 GHz. We also note that a broader frequency range leads to higher residuals when fitting an incorrect dust model, but also it is easier to discriminate between models through higher χ 2 sensitivity. Even in the case in which the fitting procedure does not correspond to the underlying dust model in the sky, and when the highest frequency data cannot be modeled with sufficient fidelity and must be excluded from the analysis, the uncertainty on r increases by only about 5% for a 500 GHz configuration compared to the baseline.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2021

ParChain: a framework for parallel hierarchical agglomerative clustering using nearest-neighbor chain

This paper studies the hierarchical clustering problem, where the goal is to produce a dendrogram that represents clusters at varying scales of a data set. We propose the ParChain framework for designing parallel hierarchical agglomerative clustering (HAC) algorithms, and using the framework we obtain novel parallel algorithms for the complete linkage, average linkage, and Ward's linkage criteria. Compared to most previous parallel HAC algorithms, which require quadratic memory, our new algorithms require only linear memory, and are scalable to large data sets. ParChain is based on our parallelization of the nearest-neighbor chain algorithm, and enables multiple clusters to be merged on every round. We introduce two key optimizations that are critical for efficiency: a range query optimization that reduces the number of distance computations required when finding nearest neighbors of clusters, and a caching optimization that stores a subset of previously computed distances, which are likely to be reused. Experimentally, we show that our highly-optimized implementations using 48 cores with two-way hyper-threading achieve 5.8--110.1x speedup over state-of-the-art parallel HAC algorithms and achieve 13.75--54.23x self-relative speedup. Compared to state-of-the-art algorithms, our algorithms require up to 237.3x less space. Our algorithms are able to scale to data set sizes with tens of millions of points, which existing algorithms are not able to handle.

Computer Science↗

DOE OSTI2021

Discovering Hidden Geothermal Signatures using Unsupervised Machine Learning

Discovering hidden geothermal resources is a very challenging task. It requires the mining of large datasets, including various diverse data attributes representing subsurface hydrogeological and geothermal conditions. The commonly used Play Fairway Analysis (PFA) typically relies on subject-matter expertise to analyze site or regional data to estimate geothermal conditions and prospectivity. Here, we demonstrate an alternative approach based on machine learning (ML) to process a geothermal dataset of Southwest New Mexico (SWNM). The study region includes low- and medium-temperature hydrothermal systems. However, most of these systems are poorly characterized because of insufficient existing data and limited past explorative studies. This study aims to discover hidden patterns and relationships in the SWNM geothermal dataset to better understand regional hydrothermal conditions. This is achieved by applying an unsupervised machine learning algorithm based on non-negative matrix factorization coupled with customized k-means clustering (NMFk). NMFk can automatically identify (1) hidden (latent) signatures characterizing datasets, (2) the optimal number of these signatures, (3) dominant data attributes associated with each signature, and (4) spatial distribution of the extracted signatures. Here, NMFk is applied to analyze 18 geological, geophysical, hydrogeological, geothermal attributes at 44 locations in SWNM. NMFk successfully finds data patterns and identifies the spatial associations of hydrothermal signatures with the four physiographic provinces in SWNM (Colorado Plateau, Volcanic Field, Basin and Range, and the Rio Grande rift). The algorithm identified up to 5 hydrothermal signatures in the SWNM datasets that differentiate between low- and medium-temperature hydrothermal systems in different provinces. Also, the algorithm identifies two medium-temperature hydrothermal systems in SWNM that require further exploration for geothermal resource development. Based on our analyses, 12 of the attributes are important to identify medium-temperature hydrothermal systems, and the remaining six attributes are critical to characterize low-temperature hydrothermal systems. Based on the obtained results, we identify potential physiographic provinces for further exploration to characterize them as geothermal resources. The resulting NMFk model can be applied to predict geothermal conditions and their uncertainties at new SWNM locations based on limited data from unexplored areas.

58 GEOSCIENCES↗

DOE OSTI2023

Deep-Learning Electron Diffractive Imaging

Here, we report the development of deep-learning coherent electron diffractive imaging at subangstrom resolution using convolutional neural networks (CNNs) trained with only simulated data. We experimentally demonstrate this method by applying the trained CNNs to recover the phase images from electron diffraction patterns of twisted hexagonal boron nitride, monolayer graphene, and a gold nanoparticle with comparable quality to those reconstructed by a conventional ptychographic algorithm. Fourier ring correlation between the CNN and ptychographic images indicates the achievement of a resolution in the range of 0.70 and 0.55 Å. We further develop CNNs to recover the probe function from the experimental data. The ability to replace iterative algorithms with CNNs and perform real-time atomic imaging from coherent diffraction patterns is expected to find applications in the physical and biological sciences.

47 OTHER INSTRUMENTATION↗

DOE OSTI2023

Measuring the X-ray luminosities of DESI groups from eROSITA Final Equatorial-Depth Survey – I. X-ray luminosity–halo mass scaling relation

ABSTRACT We use the eROSITA Final Equatorial-Depth Survey (eFEDS) to measure the rest-frame 0.1–2.4 keV band X-ray luminosities of ∼600 000 DESI groups using two different algorithms in the overlap region of the two observations. These groups span a large redshift range of 0.0 ≤ zg ≤ 1.0 and group mass range of $10^{10.76}\, h^{-1}\, \mathrm{M}_{\odot } \le M_h \le 10^{15.0}\, h^{-1}\, \mathrm{M}_{\odot }$. (1) Using the blind detection pipeline of eFEDS, we find that 10932 X-ray emission peaks can be cross-matched with our groups, ∼38 per cent of which have a signal-to-noise ratio $\rm {S}/\rm {N} \ge 3$ in X-ray detection. Comparing to the numbers reported in previous studies, this matched sample size is a factor of ∼6 larger. (2) By stacking X-ray maps around groups with similar masses and redshifts, we measure the average X-ray luminosity of groups as a function of halo mass in five redshift bins. We find that in a wide halo mass range, the X-ray luminosity, LX, is roughly linearly proportional to Mh and quite independent to the redshift of the groups. (3) We use a Poisson distribution to model the X-ray luminosities obtained using two different algorithms and obtain the best-fit $L_{\rm X}=10^{28.46\pm 0.03}M_{\rm h}^{1.024\pm 0.002}$ and $L_{\rm X}=10^{26.73 \pm 0.04}M_{\rm h}^{1.140 \pm 0.003}$ scaling relations, respectively. The best-fit slopes are flatter than the results previously obtained but closer to a self-similar prediction.

Astronomy & Astrophysics↗

DOE OSTI2024

The Simons Observatory: Beam Characterization for the Small Aperture Telescopes

Abstract We use time-domain simulations of Jupiter observations to test and develop a beam reconstruction pipeline for the Simons Observatory Small Aperture Telescopes. The method relies on a mapmaker that estimates and subtracts correlated atmospheric noise and a beam fitting code designed to compensate for the bias caused by the mapmaker. We test our reconstruction performance for four different frequency bands against various algorithmic parameters, atmospheric conditions, and input beams. We additionally show the reconstruction quality as a function of the number of available observations and investigate how different calibration strategies affect the beam uncertainty. For all of the cases considered, we find good agreement between the fitted results and the input beam model within an ∼1.5% error for a multipole range ℓ = 30–700 and an ∼0.5% error for a multipole range ℓ = 50–200. We conclude by using a harmonic-domain component separation algorithm to verify that the beam reconstruction errors and biases observed in our analysis do not significantly bias the Simons Observatory r -measurement

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2022

GenMod: A generative modeling approach for spectral representation of PDEs with random inputs

Here, we propose a method for quantifying uncertainty in high-dimensional PDE systems with random parameters, where the number of solution evaluations is small. Parametric PDE solutions are often approximated using a spectral decomposition based on polynomial chaos expansions. For the class of systems we consider (i.e., high dimensional with limited solution evaluations) the coefficients are given by an underdetermined linear system in a regression formulation. This implies additional assumptions, such as sparsity of the coefficient vector, are needed to approximate the solution. Here, we present an approach where we assume the coefficients are close to the range of a generative model that maps from a low to a high dimensional space of coefficients. Our approach is inspired be recent work examining how generative models can be used for compressed sensing in systems with random Gaussian measurement matrices. Using results from PDE theory on coefficient decay rates, we construct an explicit generative model that predicts the polynomial chaos coefficient magnitudes. The algorithm we developed to find the coefficients, which we call GenMod, is composed of two main steps. First, we predict the coefficient signs using Orthogonal Matching Pursuit. Then, we assume the coefficients are within a sparse deviation from the range of a sign-adjusted generative model. This allows us to find the coefficients by solving a nonconvex optimization problem, over the input space of the generative model and the space of sparse vectors. We obtain theoretical recovery results for a Lipschitz continuous generative model and for a more specific generative model, based on coefficient decay rate bounds. We examine three high-dimensional problems and show that, for all three examples, the generative model approach outperforms sparsity promoting methods at small sample sizes.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

QSO photometric redshifts using machine learning and neural networks

ABSTRACT The scientific value of the next generation of large continuum surveys would be greatly increased if the redshifts of the newly detected sources could be rapidly and reliably estimated. Given the observational expense of obtaining spectroscopic redshifts for the large number of new detections expected, there has been substantial recent work on using machine learning techniques to obtain photometric redshifts. Here, we compare the accuracy of the predicted photometric redshifts obtained from deep learning (DL) with the k-nearest neighbour (kNN) and the decision tree regression (DTR) algorithms. We find using a combination of near-infrared, visible, and ultraviolet magnitudes, trained upon a sample of Sloan Digital Sky Survey quasi-stellar objects, that the kNN and DL algorithms produce the best self-validation result with a standard deviation of σΔz = 0.24 (σΔz(norm) = 0.11). Testing on various subsamples, we find that the DL algorithm generally has lower values of σΔz, in addition to exhibiting a better performance in other measures. Our DL method, which uses an easy to implement off-the-shelf algorithm with neither filtering nor removal of outliers, performs similarly to other, more complex, algorithms, resulting in an accuracy of Δz < 0.1 up to z ∼ 2.5. Applying the DL algorithm trained on our 70 000 strong sample to other independent (radio-selected) data sets, we find σΔz ≤ 0.36 (σΔz(norm) ≤ 0.17) over a wide range of radio flux densities. This indicates much potential in using this method to determine photometric redshifts of quasars detected with the Square Kilometre Array.

Curran, S. J.↗

DOE OSTI2024

Exploring the Landscape of Distributed Graph Clustering on Leadership Supercomputers

The rapid growth of large-scale datasets in fields like biology and social networks has driven the need for advanced graph analytics techniques. Community detection, a fundamental task in graph analytics, identifies closely connected groups of nodes within a network, providing valuable insights across various disciplines. This study focuses on two classic community detection methods, the Louvain algorithm and Markov Clustering (MCL), and evaluates the performance of two prominent distributed community detection algorithms: HiPDPL-GPU, our prior implementation, and HipMCL. We conduct experiments on GPU-accelerated heterogeneous HPC systems, Summit and Frontier, to assess their performance under varying conditions. Our objective is to identify the strengths and weaknesses of these algorithms in terms of scalability, and quality of solutions. We evaluate these algorithms on a diverse set of 70+ networks spanning 13 domains, with sizes ranging up to 4.2 billion edges. Our results demonstrate that HiPDPL-GPU consistently outperforms HipMCL, especially for large-scale networks. HiPDPL-GPU achieves significantly faster runtimes (47x to 1439x), higher modularity scores, and improved scalability. These findings highlight HiPDPL-GPU as a promising solution for efficient and effective large-scale graph analytics in diverse application domains, and provide insights into the feasibility of using MCL-based approaches for certain application domains.

Community detection, graph algorithms↗

DOE OSTI2023

Optimizing cloud motion estimation on the edge with phase correlation and optical flow

Abstract. Phase correlation (PC) is a well-known method for estimating cloud motion vectors (CMVs) from infrared and visible spectrum images. Commonly, phase shift is computed in the small blocks of the images using the fast Fourier transform. In this study, we investigate the performance and the stability of the blockwise PC method by changing the block size, the frame interval, and combinations of red, green, and blue (RGB) channels from the total sky imager (TSI) at the United States Atmospheric Radiation Measurement user facility's Southern Great Plains site. We find that shorter frame intervals, followed by larger block sizes, are responsible for stable estimates of the CMV, as suggested by the higher autocorrelations. The choice of RGB channels has a limited effect on the quality of CMVs, and the red and the grayscale images are marginally more reliable than the other combinations during rapidly evolving low-level clouds. The stability of CMVs was tested at different image resolutions with an implementation of the optimized algorithm on the Sage cyberinfrastructure test bed. We find that doubling the frame rate outperforms quadrupling the image resolution in achieving CMV stability. The correlations of CMVs with the wind data are significant in the range of 0.38–0.59 with a 95 % confidence interval, despite the uncertainties and limitations of both datasets. A comparison of the PC method with constructed data and the optical flow method suggests that the post-processing of the vector field has a significant effect on the quality of the CMV. The raindrop-contaminated images can be identified by the rotation of the TSI mirror in the motion field. The results of this study are critical to optimizing algorithms for edge-computing sensor systems.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2026

Explainable physics-based constraints on reinforcement learning for accelerator optimization

We present a reinforcement learning (RL) framework for optimizing particle accelerator experiments that builds explainable physics-based constraints on agent behavior. The goal is to increase transparency and trust by letting users verify that the agent’s decision-making process incorporates suitable physics. Our algorithm uses a learnable surrogate function for physical observables, such as energy, and uses them to fine-tune how actions are chosen. This surrogate can be represented by a neural network or by an interpretable sparse dictionary model. We test our algorithm on a range of particle accelerator optimization environments designed to emulate the Continuous Electron Beam Accelerator Facility at Jefferson Lab. By examining the mathematical form of the learned constraint function, we are able to confirm the agent has learned to use the established physics of each environment. In addition, we find that the introduction of a physics-based surrogate enables our RL algorithms to reliably converge for difficult high-dimensional accelerator optimization environments.

explainability↗

DOE OSTI2023

Optimal sensor placement for reconstructing wind pressure field around buildings using compressed sensing

Deciding how to optimally deploy sensors in a large, complex, and spatially extended structure is critical to ensure that the surface pressure field is accurately captured for subsequent analysis and design. In some cases, reconstruction of missing data is required in downstream tasks such as the development of digital twins. Here, this paper presents a data-driven sparse sensor selection algorithm, aiming to provide the most information contents for reconstructing aerodynamic characteristics of wind pressures over tall building structures parsimoniously. The algorithm first fits a set of basis functions to the training data, then applies a computationally efficient QR algorithm that ranks existing pressure sensors in order of importance based on the state reconstruction to this tailored basis. The findings of this study show that the proposed algorithm successfully re- constructs the aerodynamic characteristics of tall buildings from sparse measurement locations, generating stable and optimal solutions across a range of conditions. As a result, this study serves as a promising first step toward leveraging the success of data-driven and machine learning algorithms to supplement traditional genetic algorithms currently used in wind engineering.

42 ENGINEERING↗

DOE OSTI2022

Discovering hidden geothermal signatures using non-negative matrix factorization with customized k-means clustering

Discovery of hidden geothermal resources is challenging. It requires the mining of large datasets with diverse data attributes representing subsurface hydrogeological and geothermal conditions. The commonly used play fairway analysis approach typically incorporates subject-matter expertise to analyze regional data to estimate geothermal characteristics and favorability. We demonstrate an alternative approach based on machine learning (ML) to process a geothermal dataset from southwest New Mexico (SWNM). The study region includes low- and medium-temperature hydrothermal systems. Several of these systems are not well characterized because of insufficient existing data and limited past explorative work. This study discovers hidden patterns and relations in the SWNM geothermal dataset to improve our understanding of the regional hydrothermal conditions and energy-production favorability. This understanding is obtained by applying an unsupervised ML algorithm based on non-negative matrix factorization coupled with customized k-means clustering (NMFk). NMFk can automatically identify (1) hidden signatures characterizing analyzed datasets, (2) the optimal number of these signatures, (3) the dominant data attributes associated with each signature, and (4) the spatial distribution of the extracted signatures. Here, in this study, NMFk is applied to analyze 18 geological, geophysical, hydrogeological, and geothermal attributes at 44 locations in SWNM. Using NMFk, we find data patterns and identify the spatial associations of hydrothermal signatures within two physiographic provinces (Colorado Plateau and Basin and Range) and two sub-regions of these provinces (the Mogollon-Datil volcanic field and the Rio Grande rift) in SWNM. The ML algorithm extracted five hydrothermal signatures in the SWNM datasets that differentiate between low (<90°C) and medium (90-150°C)-temperature hydrothermal systems. The algorithm also suggests that the Rio Grande rift and northern Mogollon-Datil volcanic field are the most favorable regions for future geothermal resource discovery. NMFk also identified critical attributes to identify medium-temperature hydrothermal systems in the study area. The resulting NMFk model can be applied to predict geothermal conditions and their uncertainties at new SWNM locations based on limited data from unexplored regions. The code to execute the performed analyses as well as the corresponding data can be found at https://github.com/SmartTensors/GeoThermalCloud.jl.

15 GEOTHERMAL ENERGY↗

DOE OSTI2021

Dark Energy Survey Year 3 results: galaxy sample for BAO measurement

Here, we present and validate the galaxy sample used for the analysis of the baryon acoustic oscillation (BAO) signal in the Dark Energy Survey (DES) Y3 data. The definition is based on a colour and redshift-dependent magnitude cut optimized to select galaxies at redshifts higher than 0.5, while ensuring a high-quality determination. The sample covers ~ 4100 square degrees to a depth of i = 22.3 (AB) at 10σ. It contains 7,031,993 galaxies in the redshift range from z = 0.6 to 1.1, with a mean effective redshift of 0.835. Redshifts are estimated with the machine learning algorithm DNF, and are validated using the VIPERS PDR2 sample. We find a mean redshift bias of z bias ~ 0.01 and a mean uncertainty, in units of 1 + z, of σ 68 ~ 0.03$. We evaluate the galaxy population of the sample, showing it is mostly built upon Elliptical to Sbc types. Furthermore, we find a low level of stellar contamination of ≲ 4 %. We present the method used to mitigate the effect of spurious clustering coming from observing conditions and other large-scale systematics. We apply it to the BAO sample and calculate weights that are used to get a robust estimate of the galaxy clustering signal. This paper is one of a series dedicated to the analysis of the BAO signal in DES Y3. In the companion papers, we present the galaxy mock catalogues used to calibrate the analysis and the angular diameter distance constraints obtained through the fitting to the BAO scale.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2022

Gaussian Mixture Model Solvers for the Boltzmann Equation

This report documents our experience constructing a numerical method for the collisional Boltzmann equation that is capable of accurately capturing the collisionless through strongly collisional limits. We explore three different functional representations and present a detailed account of a numerical method based on a spatially dependent Gaussian mixture model (GMM). The Kullback-Leibler divergence is used as a closeness measure and various expectation maximization (EM) solution algorithms are implemented to find a compact representation in velocity space for distribution functions that exhibit significant non-Maxwellian character. We discuss issues that appear with this representation over a range of Knudsen numbers for a prototypical test problem and demonstrate that the strongly collisional limit recovers a solution to Euler's equations. Looking forward, this approach is broadly applicable to the non-relativistic and relativistic collisional Vlasov equations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2020

Modern Approaches to Exact Diagonalization and Selected Configuration Interaction with the Adaptive Sampling CI Method

Recent advances in selected configuration interaction methods have made them competitive with the most accurate techniques available and, hence, creating an increasingly powerful tool for solving quantum Hamiltonians. In this work, we build on recent advances from the adaptive sampling configuration interaction (ASCI) algorithm. We show that a useful paradigm for generating efficient selected CI/exact diagonalization algorithms is driven by fast sorting algorithms, much in the same way iterative diagonalization is based on the paradigm of matrix vector multiplication. We present several new algorithms for all parts of performing a selected CI, which includes new ASCI search, dynamic bit masking, fast orbital rotations, fast diagonal matrix elements, and residue arrays. The ASCI search algorithm can be used in several different modes, which includes an integral driven search and a coefficient driven search. The algorithms presented here are fast and scalable, and we find that because they are built on fast sorting algorithms they are more efficient than all other approaches we considered. After introducing these techniques, we present ASCI results applied to a large range of systems and basis sets to demonstrate the types of simulations that can be practically treated at the full-CI level with modern methods and hardware, presenting double- and triple-ζ benchmark data for the G1 data set. The largest of these calculations is Si$_2$H$_6$ which is a simulation of 34 electrons in 152 orbitals. We also present some preliminary results for fast deterministic perturbation theory simulations that use hash functions to maintain high efficiency for treating large basis sets.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗