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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 559 records · Page 31
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Characterizing Hydraulic Fracture Propagation Before Fracture Hits

Estimating the distance from hydraulic fracture tip to monitor well can be very useful for fracture characterization, well spacing optimization, and preventing parent-child well interference. Heart-shape signal is referred to as the extensional precursor of fracture hit recorded by cross-well strain measurements and can be served as a vital tool to make such estimation. This study incorporates the 3D Displacement Discontinuity Method to understand the impact of fracture geometry and monitor well offset on the heart-shape signal’s characteristics. Results from numerical simulation and analytical solutions reveal a strong linear correlation between the spatial extent of heart shape signal and fracture tip distance. This relationship was further developed to predict tip distance using field data from the Hydraulic Fracture Test Site 2. A reasonable approximation result from field data further validates the methodology. In addition, it is worth noting that the estimation accuracy depends on the ratio between fracture dimension and tip distance. The findings of this study offer a novel approach for real-time monitoring and characterizing hydraulic fracture propagation, which can be further used for well spacing optimization in unconventional and Enhanced Geothermal System reservoir development, as well as cap rock integrity monitoring for carbon sequestration projects.

Jin, Ge↗
DOE OSTI2021

Flow Redirection and Induction in Steady State (FLORIS) Wind Plant Power Production Data Sets

This dataset contains turbine- and plant-level power outputs for 252,500 cases of diverse wind plant layouts operating under a wide range of yawing and atmospheric conditions. The power outputs were computed using the Gaussian wake model in NREL's FLOw Redirection and Induction in Steady State (FLORIS) model, version 2.3.0. The 252,500 cases include 500 unique wind plants generated randomly by a specialized Plant Layout Generator (PLayGen) that samples randomized realizations of wind plant layouts from one of four canonical configurations: (i) cluster, (ii) single string, (iii) multiple string, (iv) parallel string. Other wind plant layout parameters were also randomly sampled, including the number of turbines (25-200) and the mean turbine spacing (3D-10D, where D denotes the turbine rotor diameter). For each layout, 500 different sets of atmospheric conditions were randomly sampled. These include wind speed in 0-25 m/s, wind direction in 0 deg.-360 deg., and turbulence intensity chosen from low (6%), medium (8%), and high (10%). For each atmospheric inflow scenario, the individual turbine yaw angles were randomly sampled from a one-sided truncated Gaussian on the interval 0 deg.-30 deg. oriented relative to wind inflow direction. This random data is supplemented with a collection of yaw-optimized samples where FLORIS was used to determine turbine yaw angles that maximize power production for the entire plant. To generate this data, a subset of cases were selected (50 atmospheric conditions from 50 layouts each for a total of additional 2,500 cases) for which FLORIS was re-run with wake steering control optimization. The IEA onshore reference turbine, which has a 130 m rotor diameter, a 110 m hub height, and a rated power capacity of 3.4 MW was used as the turbine for all simulations. The simulations were performed using NREL's Eagle high performance computing system in February 2021 as part of the Spatial Analysis for Wind Technology Development project funded by the U.S. Department of Energy Wind Energy Technologies Office. The data was collected, reformatted, and preprocessed for this OEDI submission in May 2023 under the Foundational AI for Wind Energy project funded by the U.S. Department of Energy Wind Energy Technologies Office. This dataset is intended to serve as a benchmark against which new artificial intelligence (AI) or machine learning (ML) tools may be tested. Baseline AI/ML methods for analyzing this dataset have been implemented, and a link to their repository containing those models has been provided. The .h5 data file structure can be found in the GitHub repository under explore_wind_plant_data_h5.ipynb.

AI↗
DOE OSTI2024

Heart Shape to Fracture Distance: Characterizing Hydraulic Fracture Propagation before Hits

Estimating the distance from the hydraulic fracture tip to the monitor well can be useful for fracture characterization, well spacing optimization, and preventing parent-child well interference. A heart-shaped signal is referred to as the extensional precursor of a fracture hit recorded by crosswell strain measurements and can serve as a vital tool for such estimation. This study incorporates the 3D displacement discontinuity method (DDM) to understand the impact of fracture geometry and monitor well offset on the heart-shaped signal’s characteristics. Results from numerical simulation and analytical solutions reveal a strong linear correlation between the spatial extent of the heart-shaped signal and the fracture tip distance. This relationship was further developed to predict tip distance using field data from the Hydraulic Fracture Test Site 2 (HFTS2). A reasonable approximation result from field data further validates the methodology. In addition, it is worth noting that the estimation accuracy depends on the ratio between fracture dimension and tip distance. The findings of this study offer a novel approach for real-time monitoring and characterizing hydraulic fracture propagation, which can be further used for well spacing optimization in unconventional and enhanced geothermal system reservoir development, as well as caprock integrity monitoring for carbon sequestration projects.

58 GEOSCIENCES↗
DOE OSTI2020

Imaging mechanism for hyperspectral scanning probe microscopy via Gaussian process modelling

We investigate the ability to reconstruct and derive spatial structure from sparsely sampled 3D piezoresponse force microcopy data, captured using the band-excitation (BE) technique, via Gaussian Process (GP) methods. Even for weakly informative priors, GP methods allow unambiguous determination of the characteristic length scales of the imaging process both in spatial and frequency domains. We further show that BE data set tends to be oversampled in the spatial domains, with ~30% of original data set sufficient for high-quality reconstruction, potentially enabling faster BE imaging. At the same time, reliable reconstruction along the frequency domain requires the resonance peak to be within the measured band. This behavior suggests the optimal strategy for the BE imaging on unknown samples. Finally, we discuss how GP can be used for automated experimentation in SPM, by combining GP regression with non-rectangular scans.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

Optimizing Magnetic Force Microscopy Resolution and Sensitivity to Visualize Nanoscale Magnetic Domains

Magnetic force microscopy (MFM) enables mapping local magnetic fields across a sample surface with nanoscale resolution. To perform MFM, an atomic force microscopy (AFM) probe whose tip has been magnetized vertically (i.e., perpendicular to the probe cantilever) is oscillated at a fixed height above the sample surface. The resultant shifts in the oscillation phase or frequency, which are proportional to the magnitude and sign of the vertical magnetic force gradient at each pixel location, are then tracked and mapped. Although the spatial resolution and sensitivity of the technique increases with decreasing lift height above the surface, this seemingly straightforward path to improved MFM images is complicated by considerations such as minimizing topographical artifacts due to shorter range van der Waals forces, increasing the oscillation amplitude to further improve sensitivity, and the presence of surface contaminants (in particular water due to humidity under ambient conditions). In addition, due to the orientation of the probe's magnetic dipole moment, MFM is intrinsically more sensitive to samples with an out-of-plane magnetization vector. Here, high-resolution topographical and magnetic phase images of single and bicomponent nanomagnet artificial spin-ice (ASI) arrays obtained in an inert (argon) atmosphere glovebox with <0.1 ppm O 2 and H 2 O are reported. Further, optimization of lift height and drive amplitude for high resolution and sensitivity while simultaneously avoiding the introduction of topographical artifacts is discussed, and detection of the stray magnetic fields emanating from either end of the nanoscale bar magnets (~250 nm long and <100 nm wide) aligned in the plane of the ASI sample surface is shown. Likewise, using the example of a Ni-Mn-Ga magnetic shape memory alloy (MSMA), MFM is demonstrated in an inert atmosphere with magnetic phase sensitivity capable of resolving a series of adjacent magnetic domains each ~200 nm wide.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

Multiscale design of nonlinear materials using a Eulerian shape optimization scheme

Motivated by recent advances in manufacturing, the design of materials is the focal point of interest in the material research community. One of the critical challenges in this field is finding optimal material microstructure for a desired macroscopic response. This work presents a computational method for the mesoscale-level design of particulate composites for an optimal macroscale-level response. The method relies on a custom shape optimization scheme to find the extrema of a nonlinear cost function subject to a set of constraints. Three key “modules” constitute the method: multiscale modeling, sensitivity analysis, and optimization. Multiscale modeling relies on a classical homogenization method and a nonlinear NURBS-based generalized finite element scheme to efficiently and accurately compute the structural response of particulate composites using a nonconformal discretization. A three-parameter isotropic damage law is used to model microstructure-level failure. An analytical sensitivity method is developed to compute the derivatives of the cost/constraint functions with respect to the design variables that control the microstructure's geometry. The derivation uncovers subtle but essential new terms contributing to the sensitivity of finite element shape functions and their spatial derivatives. Several structural problems are solved to demonstrate the applicability, performance, and accuracy of the method for the design of particulate composites with a desired macroscopic nonlinear stress-strain response.

42 ENGINEERING↗
DOE OSTI2022

Network-Level Traffic Signal Cooperation: A Higher-Order Conflict Graph Approach

Traffic signal control and cooperation are extremely important to alleviate traffic congestion in a large traffic network. This study develops a higher-order conflict graph approach for network-wide traffic signal control and cooperation. A conflict graph is applied to model the traffic signal configurations, which identifies the conflict and unconflicted movements for each intersection. In conflict graph, the node represents each movement. The weight of each node can be defined as traffic volume, queue length, fuel consumption, or any weighted combinations of these measurements. The calculation of the optimal green light duration and green light sequence (for different movements) is equivalent to sequentially finding the maximum weight independent set (MWIS) in the conflict graph. The conflict graph also provides a uniform and efficient way to connect traffic signal operations among nearby intersections spatially. Then, we introduced the concept of the k -th order neighborhood to model the degree of connectivity between each movement to the movements at upstream or downstream intersections. The weight of each node in the higher-order conflict graph not only represents its own congestion level, but also relates to the traffic conditions of nearby intersections. Through this approach, the cooperation of multiple intersections can be realized by incorporating their spatial connectivity into conflict graph and solving the MWIS problem. A simulation network is built in SUMO to test the effectiveness of the proposed method. Results suggested that the proposed model outperformed other state-of-the-art signal control methods. Also, the scheme maintains good performance under varying traffic demands.

42 ENGINEERING↗
DOE OSTI2020

Epithermal Neutron Resonance Analysis Using a Compact D-T Generator

Nuclear material identification and isotopic composition analysis are important capabilities for safeguards and the verification of nuclear arms control and nonproliferation treaties. Epithermal neutron resonance imaging has been proposed for spent fuel assay measurements, and the development of a mobile neutron imaging system could provide such a tool for on-site applications. This technique is highly sensitive to isotopes of interest for safeguards applications (e.g. 235,238 U, 238,239,240 Pu) and yields unique transmission spectra for a target containing actinides and some mid- and high-Z elements. Paired with a position-sensitive neutron detector, such a system could provide spatial information of the target isotopic composition. Recent progress in the development of high intensity neutron sources could make mobile epithermal neutron imaging designs increasingly feasible to serve as a tool for nuclear inspectors. In this work, Monte Carlo (MC) simulations were performed to further optimize a previous design for an epithermal neutron resonance-based analysis apparatus using a D-T portable neutron generator. Additionally, experimental work is being performed to test the feasibility of this method. The MC simulations of moderation time distributions for different moderator compositions and thicknesses were measured to provide a multi-group correction for neutron time-of-flight energy reconstruction.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

An adaptive synchronous extraction (ASE) method for estimating intensity and footprint of surface urban heat islands: A case study of 254 North American cities

The urban heat island (UHI) effect has attracted great attention due to its potential impacts on rapidly growing urban areas. Using remotely sensed estimates of land surface temperature (LST), a large number of studies have focused on the surface UHI (SUHI) effect, which can be characterized by its two fundamental properties: intensity and footprint. The SUHI intensity reflects the LST difference between the urban area and the background reference area (BRA), and the SUHI footprint indicates the spatial extent influenced by the heat island. Currently, numerous methods have been developed to estimate the SUHI intensity and footprint, but are still greatly challenged by three main issues. Namely, the discrepancy in BRA selection criterion brings great uncertainty to the estimated SUHI intensity, the estimation of SUHI footprint is largely constrained by the predefined models, and the quantification of SUHI effect is potentially influenced by several confounding factors. Here, we proposed an adaptive synchronous extraction (ASE) method, which is capable of adaptively selecting the most optimal BRA while removing the influence of confounding factors, and achieving synchronous estimation of SUHI intensity and footprint. We applied the ASE method to 254 North American cities and conducted an in-depth comparative analysis to discuss its applicability and benefits. The main results include: (1) The ASE method avoids the limitations of existing methods in BRA selection and model presetting, and shows resilience to parameter variations. This makes the ASE method highly applicable to quantify the SUHI intensity and footprint in cities with various thermal characteristics. (2) The ASE method can better highlight the spatial, seasonal and day-night contrasts in the estimated SUHI intensity. This superiority is particularly evident when comparing it to methods based on the equal-area buffer or the simplified urban-extent algorithm. (3) Confounding factors pose non-negligible impacts on the quantification of the SUHI effect. Typically, ignoring the influence of topographic relief or missing LST data can lead to an overall overestimation of the SUHI intensity, while not removing surrounding urban areas will cause some underestimation of the SUHI intensity. In conclusion, overall, the proposed ASE method provides a new generalizable tool for quantifying the SUHI effect, which has great potentials for future studies and urban climate assessments.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

A feasibility assessment for co-locating and powering offshore aquaculture with wave energy in the United States

Offshore aquaculture and marine renewable energy (energy from waves, tides, currents, and ocean gradients) are two developing ocean-based industries. Aquaculture, an industry that has typically relied on diesel for power, is expected to grow globally, presenting an opportunity to reduce greenhouse gas emissions by switching to renewable sources as it expands. As the industry moves further offshore and is situated in more energetic environments, the prospect to co-locate offshore aquaculture with wave energy increases. To improve understanding of this potential, a feasibility assessment was completed to estimate the energy needs and wave resource required to power offshore finfish aquaculture operations. The study found it is possible to power offshore aquaculture operations entirely with wave energy. A spatial analysis was then performed to assess the suitability of co-locating offshore finfish aquaculture and wave energy off California and Hawaii. Suitable locations were identified offshore of O’ahu, Hawaii, and northern California. Southern California was also assessed, using a lower wave resource, based on study areas evaluated by the National Oceanic and Atmospheric Administration to identify Aquaculture Opportunity Areas, and while limited there are suitable locations that may warrant further evaluation. This study presents an analysis into the potential to pair wave energy with offshore aquaculture, and how various factors can help determine suitable areas for co-location. The analyses developed in this study will support future identification of potential sites for development and decision-making to optimize the success of co-locating wave energy resources and offshore finfish aquaculture.

16 TIDAL AND WAVE POWER↗
DOE OSTI2021

Spatial distributions of X CO 2 seasonal cycle amplitude and phase over northern high-latitude regions

Satellite-based observations of atmospheric carbon dioxide (CO 2 ) provide measurements in remote regions, such as the biologically sensitive but undersampled northern high latitudes, and are progressing toward true global data coverage. Recent improvements in satellite retrievals of total column-averaged dry air mole fractions of CO 2 (X CO 2 ) from the NASA Orbiting Carbon Observatory 2 (OCO-2) have allowed for unprecedented data coverage of northern high-latitude regions, while maintaining acceptable accuracy and consistency relative to ground-based observations, and finally providing sufficient data in spring and autumn for analysis of satellite-observed X CO 2 seasonal cycles across a majority of terrestrial northern high-latitude regions. Here, we present an analysis of X CO 2 seasonal cycles calculated from OCO-2 data for temperate, boreal, and tundra regions, subdivided into 5° latitude by 20° longitude zones. We quantify the seasonal cycle amplitudes (SCAs) and the annual half drawdown day (HDD). OCO-2 SCAs are in good agreement with ground-based observations at five high-latitude sites, and OCO-2 SCAs show very close agreement with SCAs calculated for model estimates of X CO 2 from the Copernicus Atmosphere Monitoring Services (CAMS) global inversion-optimized greenhouse gas flux model v19r1 and the CarbonTracker2019 model (CT2019B). Model estimates of X CO 2 from the GEOS-Chem CO 2 simulation version 12.7.2 with underlying biospheric fluxes from CarbonTracker2019 (GC-CT2019) yield SCAs of larger magnitude and spread over a larger range than those from CAMS, CT2019B, or OCO-2; however, GC-CT2019 SCAs still exhibit a very similar spatial distribution across northern high-latitude regions to that from CAMS, CT2019B, and OCO-2. Zones in the Asian boreal forest were found to have exceptionally large SCA and early HDD, and both OCO-2 data and model estimates yield a distinct longitudinal gradient of increasing SCA from west to east across the Eurasian continent. In northern high-latitude regions, spanning latitudes from 47 to 72° N, longitudinal gradients in both SCA and HDD are at least as pronounced as latitudinal gradients, suggesting a role for global atmospheric transport patterns in defining spatial distributions of X CO2 seasonality across these regions. GEOS-Chem surface contact tracers show that the largest X CO 2 SCAs occur in areas with the greatest contact with land surfaces, integrated over 15–30d. The correlation of X CO 2 SCA with these land surface contact tracers is stronger than the correlation of X CO 2 SCA with the SCA of CO 2 fluxes or the total annual CO 2 flux within each 5° latitude by 20° longitude zone. This indicates that accumulation of terrestrial CO 2 flux during atmospheric transport is a major driver of regional variations in X CO 2 SCA.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Designing a GIS-based supply chain for producing carinata-based sustainable aviation fuel in Georgia, USA

Carinata is a potential crop for sustainable aviation fuel (SAF) production in the southern USA. However, as a novel crop, the cost-effectiveness and environmental feasibility of carinata feedstock are unknown, and there are questions about the optimal supply chain configuration for carinata-based SAF production. This study aims to design a supply chain model for carinata-based SAF production by optimizing the location of farms and facilities (e.g. storage units, crushing mills, biorefineries) for a minimum transportation cost under a set of supply and demand conditions. An integrated mixed-integer linear programming (MILP) model was combined with geographical information system (GIS) analysis to design a spatially explicit supply chain configuration. The GIS-based network analysis considered all of the counties in Georgia to set the candidate locations of carinata farms and facilities, and determined minimum cost and emission routes between those counties and the airport using existing transportation networks and modes (e.g. road, rail and pipeline). The MILP model determined the final selection of the farms and the number of facilities and their locations over those minimum-cost routes. With this supply chain configuration, the minimum price of SAF was $\$$0.92 L –1 , which is $\$$0.44 higher than conventional aviation fuel (CAF). The associated carbon intensity of SAF was estimated at 940.7 g CO 2 e L –1 , a reduction of 66% relative to the carbon intensity of equivalent CAF. The study found that a carbon tax (or subsidy) of $\$$230.48 t CO 2 e –1 would be needed to overcome the cost differential with CAF and promote carinata-based SAF in Georgia.

09 BIOMASS FUELS↗
DOE OSTI2025

Nanoscopic cross-grain cation homogenization in perovskite solar cells

Multiscale cation inhomogeneity has been a major hurdle in state-of-the-art formamidinium–caesium (FA–Cs) mixed-cation perovskites for achieving perovskite solar cells with optimal power conversion efficiencies and durability. Although the field has attempted to homogenize the overall distributions of FA–Cs in perovskite films from both plan and cross-sectional views, our understanding of grain-to-grain cation inhomogeneity and ability to tailor it—that is, spatially resolving the FA–Cs compositional difference between individual grains down to the nanoscale—are lacking. Here we reveal that as fundamental building blocks of a perovskite film, individual grains exhibit cationic compositions deviating from the prescribed ideal composition, severely limiting the interfacial optoelectronic properties and perovskite layer durability. This performance-limiting nanoscopic factor is linked to thermodynamic-driven morphological grooving, leading to a segmented surface landscape. At the grain triple junctions, grooves form nanoscale groove traps that hinder the mixing of solid-state cations across grains and thus retard inter-grain FA–Cs mixing. By rationally modulating the heterointerfacial energies, we reduced the depth of these nanoscale groove traps by a factor of three, significantly improving cation homogeneity. Perovskite solar cells with shallower nanoscale groove traps demonstrate enhanced power conversion efficiencies (25.62%) and improved stability under various standardized international protocols. In conclusion, our work highlights the significance of resolving surface nano-morphologies for homogeneous properties of perovskites.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2025

A framework for discrete optimization of stellarator coils

Designing magnets for three-dimensional plasma confinement is a key task for advancing the stellarator as a fusion reactor concept. Stellarator magnets must produce an accurate field while leaving adequate room for other components and being reasonably simple to construct and assemble. In this paper, a framework for coil design and optimization is introduced that enables the attainment of sparse magnet solutions with arbitrary restrictions on where coils may be located. The solution space is formulated as a 'wireframe' consisting of a mesh of interconnected wire segments enclosing the plasma. Two methods are developed for optimizing the current distribution on a wireframe: Regularized Constrained Least Squares, which uses a linear least-squares approach to optimize the currents in each segment, and Greedy Stellarator Coil Optimization, a fully discrete procedure in which loops of current are added to the mesh one by one to achieve the desired magnetic field on the plasma boundary. Examples are presented of solutions obtainable with each method, some of which achieve high field accuracy while obeying spatial constraints that permit easy assembly.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Quantifying the Impacts of Grain-scale Heterogeneity on Mechanical Response

Driven by the exceedingly high computational demands of simulating mechanical response in complex engineered systems with finely resolved finite element models, there is a critical need to optimally reduce the fidelity of such simulations. The minimum required fidelity is constrained by error tolerances on the simulation results, but error bounds are often impossible to obtain a priori. One such source of error is the variability of material properties within a body due to spatially non-uniform processing conditions and inherent stochasticity in material microstructure. This study seeks to quantify the effects of microstructural heterogeneity on component- and system-scale performance to aid in the choice of an appropriate material model and spatial resolution for finite element analysis.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Integrated Monitoring of Macroalgae Farms Using Acoustics and UUV Sensing

The vision of this project was to develop an integrated system for autonomous underwater vehicle (AUV) monitoring of offshore kelp farms using acoustic, environmental, and optical sensors. This project supports the overall MARINER goals of developing an offshore kelp aquaculture industry to produce low-carbon or carbon-neutral biofuels. The project commenced in the spring of 2018 and used laboratory experiments to test the efficacy of acoustic sensors for monitoring kelp farm lines and growing kelp biomass. Sensors were then integrated onto two AUVs as well as an autonomous surface vehicle in order to establish the optimal type, price point, and vehicle to most efficiently monitor kelp farm structures, kelp biomass, and the surrounding environment. Multiple field deployments of these vehicles and sensors in Massachusetts, New Hampshire, and Maine confirmed that farm lines and kelp could be visualized and that monitoring the spatial patterns of environmental variables was possible. The COVID-19 pandemic severely limited fieldwork activities and laboratory testing, with deployments around kelp farms not occurring again until January 2021. Time spent away from the field focused on data visualization and the development of a low-cost, vessel-based sensor system. Unfortunately, the low-cost system experienced a disk failure during its first deployment and due to multiple resignations from the project team further engineering and development was not possible. Additionally, final results from acoustic sensor testing in 2021 were also not able to be completed due to the resignation of the postdoc leading the analysis. Despite these setbacks, multiple avenues for further development of optical imagery processing from the 360-degree Kelpcam camera and testing of the low-cost sensor system may be possible.

09 BIOMASS FUELS↗
DOE OSTI2023

Generalized Quantum Convolution for Multidimensional Data

The convolution operation plays a vital role in a wide range of critical algorithms across various domains, such as digital image processing, convolutional neural networks, and quantum machine learning. In existing implementations, particularly in quantum neural networks, convolution operations are usually approximated by the application of filters with data strides that are equal to the filter window sizes. One challenge with these implementations is preserving the spatial and temporal localities of the input features, specifically for data with higher dimensions. In addition, the deep circuits required to perform quantum convolution with a unity stride, especially for multidimensional data, increase the risk of violating decoherence constraints. In this work, we propose depth-optimized circuits for performing generalized multidimensional quantum convolution operations with unity stride targeting applications that process data with high dimensions, such as hyperspectral imagery and remote sensing. We experimentally evaluate and demonstrate the applicability of the proposed techniques by using real-world, high-resolution, multidimensional image data on a state-of-the-art quantum simulator from IBM Quantum.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Dynamic Learning of Correlation Potentials for a Time-Dependent Kohn-Sham System

We develop methods to learn the correlation potential for a time-dependent Kohn-Sham (TDKS) system in one spatial dimension. We start from a low-dimensional two-electron system for which we can numerically solve the time-dependent Schr¨odinger equation; this yields electron densities suitable for training models of the correlation potential. We frame the learning problem as one of optimizing a least-squares objective subject to the constraint that the dynamics obey the TDKS equation. Applying adjoints, we develop efficient methods to compute gradients and thereby learn models of the correlation potential. Our results show that it is possible to learn values of the correlation potential such that the resulting electron densities match ground truth densities. We also show how to learn correlation potential functionals with memory, demonstrating one such model that yields reasonable results for trajectories outside the training set.

97 MATHEMATICS AND COMPUTING↗