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DOE OSTI2023

Orbital dependent complications for close vs well-separated electrons in diradicals

We investigate two limits in open-shell diradical systems: O3, in which the interesting orbitals are in close proximity to one another, and (C21H13)2, where there is a significant spatial separation between the two orbitals. In accord with earlier calculations, we find that standard density-functional approximations do not predict the open-shell character for the former case but uniformly predict the open-shell character for the latter case. We trace the qualitatively incorrect behavior in O3 predicted by these standard density functional approximations to self-interaction error and use the Fermi–Löwdin-orbital-self-interaction-corrected formalism to determine accurate triplet, closed-shell singlet, and open-shell broken-spin-symmetry electronic configurations. Analysis of the resulting many-electron overlap matrices allows us to unambiguously show that the broken-spin-symmetry configurations do not participate in the representation of the Ms = 0 triplet states and allows us to reliably extract the singlet–triplet splitting in O3 by analyzing the energy as a function of Fermi-orbital-descriptor permutations. The results of these analyses predict the percentage of open-shell character in O3, which agrees well with conventional wavefunction-based methods. While these techniques are expected to be required in cases near the Coulson–Fischer point, we find that they will be less necessary in diradical systems with well-separated electrons, such as (C21H13)2. Results based on energies from self-interaction-corrected generalized gradient, local density, and Hartree–Fock approximations and experimental results are in generally good agreement for O3. These results help form the basis for deriving extended Heisenberg-like Hamiltonians that are needed for descriptions of molecular magnets when there are competing low-energy electronic configurations.

Chemistry↗

DOE OSTI2025

Many-body expansion based machine learning models for octahedral transition metal complexes

Abstract Graph-based machine learning (ML) models for material properties show great potential to accelerate virtual high-throughput screening of large chemical spaces. However, in their simplest forms, graph-based models do not include any 3D information and are unable to distinguish stereoisomers such as those arising from different orderings of ligands around a metal center in coordination complexes. In this work we present a modification to revised autocorrelation descriptors, a molecular graph featurization method, for predicting spin state dependent properties of octahedral transition metal complexes (TMCs). Inspired by analytical semi-empirical models for TMCs, the new modeling strategy is based on the many-body expansion (MBE) and allows one to tune the captured stereoisomer information by changing the truncation order of the MBE. We present the necessary modifications to include this approach in two commonly used ML methods, kernel ridge regression and feed-forward neural networks. On a test set composed of all possible isomers of binary TMCs, the best MBE models achieve mean absolute errors (MAEs) of 2.75 kcal mol −1 on spin-splitting energies and 0.26 eV on frontier orbital energy gaps, a 30%–40% reduction in error compared to models based on our previous approach. We also observe improved generalization to previously unseen ligands where the best-performing models exhibit MAEs of 4.00 kcal mol −1 (i.e. a 0.73 kcal mol −1 reduction) on the spin-splitting energies and 0.53 eV (i.e. a 0.10 eV reduction) on the frontier orbital energy gaps. Because the new approach incorporates insights from electronic structure theory, such as ligand additivity relationships, these models exhibit systematic generalization from homoleptic to heteroleptic complexes, allowing for efficient screening of TMC search spaces.

Meyer, Ralf (ORCID:0000000322360261)↗

DOE OSTI2021

An Adaptive Tracking Algorithm for Convection in Simulated and Remote Sensing Data

A robust and computationally efficient object tracking algorithm is developed by incorporating various tracking techniques. Physical properties of the objects, such as brightness temperature or reflectivity, are not considered. Therefore, the algorithm is adaptable for tracking convection-like features in simulated data and remotely sensed two-dimensional images. In this algorithm, a first guess of the motion, estimated using the Fourier phase shift, is used to predict the candidates for matching. A disparity score is computed for each target–candidate pair. The disparity also incorporates overlapping criteria in the case of large objects. Then the Hungarian method is applied to identify the best pairs by minimizing the global disparity. The high-disparity pairs are unmatched, and their target and candidate are declared expired and newly initiated objects, respectively. They are tested for merger and split on the basis of their size and overlap with the other objects. The sensitivity of track duration is shown for different disparity and size thresholds. The report highlights the algorithm’s ability to study convective life cycles using radar and simulated data over Darwin, Australia. The algorithm skillfully tracks individual convective cells (a few pixels in size) and large convective systems. The duration of tracks and cell size are found to be lognormally distributed over Darwin. The evolution of size and precipitation types of isolated convective cells is presented in the Lagrangian perspective. This algorithm is part of a vision for a modular platform [viz., TINT is not TITAN (TINT) and Tracking and Object-Based Analysis of Clouds (tobac)] that will evolve into a sustainable choice to analyze atmospheric features.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1999

Gas Evolution Dynamics in Godunov-Type Schemes and Analysis of Numerical Shock Instability

In this paper we are going to study the gas evolution dynamics of the exact and approximate Riemann solvers, e.g., the Flux Vector Splitting (FVS) and the Flux Difference Splitting (FDS) schemes. Since the FVS scheme and the Kinetic Flux Vector Splitting (KFVS) scheme have the same physical mechanism and similar flux function, based on the analysis of the discretized KFVS scheme the weakness and advantage of the FVS scheme are closely observed. The subtle dissipative mechanism of the Godunov method in the 2D case is also analyzed, and the physical reason for shock instability, i.e., carbuncle phenomena and odd-even decoupling, is presented.

Xu, Kun↗

NASA NTRS2025

Direct Impact Split-Hopkinson Bar Experiment for Compression Testing at Strain Rate of 50,000 S-1

A direct impact Hopkinson compression bar experiment is used for compression testing at strain rates in the order of 50,000 s-1. A short specimen mounted on the cross-section surface of a transmitter bar is impacted directly by a projectile (the incident bar in the classical split Hopkinson bar is eliminated).The quantities measured in the test are the projectile impact velocity, the force in the transmitter bar and the strain on the surface of the specimen, which is measured using the digital image correlation method with high-speed cameras. The deformation measurements show a nonuniform deformation in the specimen. To study the strain rate sensitivity properties of the specimen’s material, the experiment is simulated using an assumed material model properties which is validated by comparing the calculated and measured quantities. For aluminum 2024-T351 the results show a small strain rate sensitivity (increase of stress with strain rate) at strain rates above 10,000 s-1.

Nathan Spulak↗

DOE OSTI2025

Design Choices in Anomaly Detection for Industrial Control Systems: Insights from Gas Pipeline Data

Industrial control systems (ICS) remain vulnerable to increasingly sophisticated cyberattacks, yet evaluating anomaly detection models in these environments is challenging due to temporal dependencies, missing-not-at-random patterns, and extremely imbalanced datasets. These factors make common practices—especially random data splits and naïve imputation—prone to severe temporal leakage, which can inflate reported performance and obscure real-world limitations. In this work, we systematically examine classical machine learning models, temporal deep learning architecture, and tensor-decomposition–based methods on a gas-pipeline dataset using a fully temporally separated evaluation pipeline designed to mimic realistic deployment conditions. Our findings show that proper temporal handling and MNAR-aware preprocessing significantly alter the relative performance of popular anomaly-detection methods, providing practical guidance for designing reliable, leakage-resistant ICS intrusion-detection systems.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Demonstration of photoreactor platform for on-sun unassisted photoelectrochemical hydrogen generation with tandem III–V photoelectrodes

Photoelectrochemical (PEC) water splitting is a direct solar-driven technology that converts solar energy to storable chemical energy in the form of hydrogen. In addition to semiconductor and catalyst development for improved photoelectrodes, designing reactors for testing and operation of PEC systems under inherently dynamic outdoor solar illumination is necessary to further the commercial viability of PEC technology. Herein, we present a versatile photoreactor system mounted on a solar tracker for outdoor PEC testing and demonstrate unassisted PEC water splitting under real world on-sun conditions. GaInP 2 /GaAs tandem absorber photoelectrodes with a MoS 2 catalyst were fabricated and exhibit >8% solar-to-hydrogen efficiency. On-sun efficiency and stability of the photoelectrodes were characterized on both sunny and partly cloudy days with continuous monitoring of insolation and weather conditions. Furthermore, the versatile photoreactor and outdoor PEC testing capabilities and methods presented here can accelerate the development of other solar fuel generating systems and technologies.

solar fuels↗

DOE OSTI2019

Foreground-Immune Cosmic Microwave Background Lensing with Shear-Only Reconstruction

Cosmic microwave background (CMB) lensing from current and upcoming wide-field CMB experiments such as AdvACT, SPT-3G and Simons Observatory relies heavily on temperature (versus polarization). In this regime, foreground contamination to the temperature map produces significant lensing biases, which cannot be fully controlled by multifrequency component separation, masking, or bias hardening. Here in this Letter, we split the standard CMB lensing quadratic estimator into a new set of optimal “multipole” estimators. On large scales, these multipole estimators reduce to the known magnification and shear estimators, and a new shear B-mode estimator. We leverage the different symmetries of the lensed CMB and extragalactic foregrounds to argue that the shear-only estimator should be approximately immune to extragalactic foregrounds. We build a new method to compute, separately and without noise, the primary, secondary, and trispectrum biases to CMB lensing from foreground simulations. Using this method, we demonstrate that the shear estimator is, indeed, insensitive to extragalactic foregrounds, even when applied to a single-frequency temperature map contaminated with cosmic infrared background, thermal Sunyaev-Zel’dovich, kinematic Sunyaev-Zel’dovich, and radio point sources. This dramatic reduction in foreground biases allows us to include higher temperature multipoles than with the standard quadratic estimator, thus, increasing the total lensing signal-to-noise ratio beyond the quadratic estimator. In addition, magnification-only and shear B-mode estimators provide useful diagnostics for potential residuals.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2019

Convolution Lagrangian perturbation theory for biased tracers beyond general relativity

We compare analytic predictions for real and Fourier space two-point statistics for biased tracers from a variety of Lagrangian perturbation theory approaches against those from state of the art N-body simulations in f(R) Hu-Sawicki and the nDGP braneworld modified gravity theories. We show that the novel physics of gravitational collapse in scalar tensor theories with the chameleon or the Vainshtein screening mechanism can be effectively factored in with bias parameters analytically predicted using the peak-background split formalism when updated to include the environmental sensitivity of modified gravity theories as well as changes to the halo mass function. Here, we demonstrate that convolution Lagrangian perturbation theory (CLPT) and standard perturbation theory (SPT) approaches provide accurate analytic methods to predict the correlation function and power spectra, respectively, for biased tracers in modified gravity models and are able to characterize both the baryon acoustic oscillation, power-law, and small scale regimes needed for upcoming galaxy surveys such as DESI, Euclid, LSST and WFIRST.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2022

Catalytic Selective Oxidations with Porous Transition Metal Oxides

This final report covers work done concerning oxidation catalysis over the past year. There are three major areas involving synthesis, characterization, and catalysis. The synthetic focus has been on porous metal oxides. Full characterization of these systems using a variety of methods has been done using ex-situ, in situ, and operando conditions. A major goal of the work has been to study the mechanisms of catalytic oxidations including identification of reaction intermediates. Specific applications besides oxidations concern electrocatalytic water splitting, water harvesting, CO 2 capture, and environmental catalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

FedADMP: A Joint Anomaly Detection and Mobility Prediction Framework via Federated Learning

With the proliferation of mobile devices and smart cameras, detecting anomalies and predicting their mobility are critical for enhancing safety in ubiquitous computing systems. Due to data privacy regulations and limited communication bandwidth, it is infeasible to collect, transmit, and store all data from mobile devices at a central location. To overcome this challenge, we propose FedADMP, a federated learning based joint Anomaly Detection and Mobility Prediction framework. FedADMP adaptively splits the training process between the server and clients to reduce computation loads on clients. To protect the privacy of user data, clients in FedADMP upload only intermediate model parameters to the cloud server. We also develop a differential privacy method to prevent the cloud server and external attackers from inferring private information during the model upload procedure. Extensive experiments using real-world datasets show that FedADMP consistently outperforms existing methods.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1998

Flow Applications of the Least Squares Finite Element Method

The main thrust of the effort has been towards the development, analysis and implementation of the least-squares finite element method (LSFEM) for fluid dynamics and electromagnetics applications. In the past year, there were four major accomplishments: 1) special treatments in computational fluid dynamics and computational electromagnetics, such as upwinding, numerical dissipation, staggered grid, non-equal order elements, operator splitting and preconditioning, edge elements, and vector potential are unnecessary; 2) the analysis of the LSFEM for most partial differential equations can be based on the bounded inverse theorem; 3) the finite difference and finite volume algorithms solve only two Maxwell equations and ignore the divergence equations; and 4) the first numerical simulation of three-dimensional Marangoni-Benard convection was performed using the LSFEM.

Jiang, Bo-Nan↗

NASA NTRS2008

NASA Tech Briefs, March 2008

Topics covered include: WRATS Integrated Data Acquisition System; Breadboard Signal Processor for Arraying DSN Antennas; Digital Receiver Phase Meter; Split-Block Waveguide Polarization Twist for 220 to 325 GHz; Nano-Multiplication-Region Avalanche Photodiodes and Arrays; Tailored Asymmetry for Enhanced Coupling to WGM Resonators; Disabling CNT Electronic Devices by Use of Electron Beams; Conical Bearingless Motor/Generators; Integrated Force Method for Indeterminate Structures; Carbon-Nanotube-Based Electrodes for Biomedical Applications; Compact Directional Microwave Antenna for Localized Heating; Using Hyperspectral Imagery to Identify Turfgrass Stresses; Shaping Diffraction-Grating Grooves to Optimize Efficiency; Low-Light-Shift Cesium Fountain without Mechanical Shutters; Magnetic Compensation for Second-Order Doppler Shift in LITS; Nanostructures Exploit Hybrid-Polariton Resonances; Microfluidics, Chromatography, and Atomic-Force Microscopy; Model of Image Artifacts from Dust Particles; Pattern-Recognition System for Approaching a Known Target; Orchestrator Telemetry Processing Pipeline; Scheme for Quantum Computing Immune to Decoherence; Spin-Stabilized Microsatellites with Solar Concentrators; Phase Calibration of Antenna Arrays Aimed at Spacecraft; Ring Bus Architecture for a Solid-State Recorder; and Image Compression Algorithm Altered to Improve Stereo Ranging.

Source record↗

NASA NTRS2010

Evaluation of Satellite-Based Upper Troposphere Cloud Top Height Retrievals in Multilayer Cloud Conditions During TC4

Upper troposphere cloud top heights (CTHs), restricted to cloud top pressures (CTPs) less than 500 hPa, inferred using four satellite retrieval methods applied to Twelfth Geostationary Operational Environmental Satellite (GOES-12) data are evaluated using measurements during the July August 2007 Tropical Composition, Cloud and Climate Coupling Experiment (TC4). The four methods are the single-layer CO2-absorption technique (SCO2AT), a modified CO2-absorption technique (MCO2AT) developed for improving both single-layered and multilayered cloud retrievals, a standard version of the Visible Infrared Solar-infrared Split-window Technique (old VISST), and a new version of VISST (new VISST) recently developed to improve cloud property retrievals. They are evaluated by comparing with ER-2 aircraft-based Cloud Physics Lidar (CPL) data taken during 9 days having extensive upper troposphere cirrus, anvil, and convective clouds. Compared to the 89% coverage by upper tropospheric clouds detected by the CPL, the SCO2AT, MCO2AT, old VISST, and new VISST retrieved CTPs less than 500 hPa in 76, 76, 69, and 74% of the matched pixels, respectively. Most of the differences are due to subvisible and optically thin cirrus clouds occurring near the tropopause that were detected only by the CPL. The mean upper tropospheric CTHs for the 9 days are 14.2 (+/- 2.1) km from the CPL and 10.7 (+/- 2.1), 12.1 (+/- 1.6), 9.7 (+/- 2.9), and 11.4 (+/- 2.8) km from the SCO2AT, MCO2AT, old VISST, and new VISST, respectively. Compared to the CPL, the MCO2AT CTHs had the smallest mean biases for semitransparent high clouds in both single-layered and multilayered situations whereas the new VISST CTHs had the smallest mean biases when upper clouds were opaque and optically thick. The biases for all techniques increased with increasing numbers of cloud layers. The transparency of the upper layer clouds tends to increase with the numbers of cloud layers.

Chang, Fu-Lung↗

DOE OSTI2025

Symmetry breaking forms split-off flat bands in quantum oxides controlling metal versus insulator phases

The crystal structure used as input to electronic structure calculation of conventionally bonded solids consists primarily of the standard crystallographic degrees of freedom. Quantum solids sometimes have additional microscopic degrees of freedom (m-DOF) nested within the crystallographic structure. These might include local motifs including positional (Peierls dimers, deformed octahedra, Jahn-Teller distortions), magnetic (local moment configurations) and dipolar (local ferroelectric configurations). Such motifs can be observed experimentally via local probes that avoid averaging, and theoretically as distinct total energy lowering features relative to more simplified “average crystallographic structures”. Here we examine the ability of electronic structure methods independent of strong correlation physics to explain the broad phenomenology of metal-insulator selectivity in quantum oxides by energy-lowering symmetry breaking. We do this by avoiding the restriction of considering only (i) electron-electron interactions in a fixed unresponsive lattice—as done in Mott strong correlation explanations—allowing, however, (ii) local positional and magnetic motifs that coexist within a crystallographic landscape. We find in a broad range of quantum oxides with different symmetry breaking modes the formation of split-off flat bands that can also control metallic versus insulating characteristics. The split-off band effect is common to magnetic and non-magnetic materials, including both binary and ternary oxides. One finds that when such local symmetry breaking motifs are considered in mean-field-like (e.g. density functional theory) electronic structure calculations of quantum oxides, they explain many of the observed trends in metal vs insulator phases discussed otherwise in prior literature via strong correlation in symmetry unbroken view.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2021

System and method for curved light sheet projection during two-photon polymerization

A laser-based manufacturing system is disclosed for fabricating non-planar three-dimensional layers. The system may have a laser for producing a laser beam with a plurality of optical wavelengths. An optically dispersive element may be used for receiving the laser beam and splitting the beam into a plurality of distinct beam components, wherein each beam component has spatially separated optical spectral components. A phase mask may be used which is configured to receive at least one of the beam components emerging from the dispersive element and to create a modified beam. One or more focusing elements may then be used to receive the modified beam emerging from the phase mask and to focus the modified beam into a non-planar light sheet for use in fabricating a part.

Saha, Sourabh Kumar↗

DOE OSTI2020

Theoretical Treatment of the Coriolis Effect Using Hyperspherical Coordinates, with Application to the Ro-Vibrational Spectrum of Ozone

Here, several alternative methods for the description of the interaction between rotation and vibration are compared and contrasted using hyperspherical coordinates for a triatomic molecule. These methods differ by the choice of the z -axis and by the assumption of a prolate or oblate rotor shape of the molecule. For each case, a block-structure of the rotational–vibrational Hamiltonian matrix is derived and analyzed, and the advantages and disadvantages of each method are made explicit. This theory is then employed to compute ro-vibrational spectra of singly substituted ozone; roughly, 600 vibrational states of 16 O 18 O 16 O and 16 O 16 O 18 O isomers combined, with rotational excitations up to J = 5 and both inversion parities (21600 coupled ro-vibrational states in total). Splittings between the states of different parities, so-called K -doublings, are calculated and analyzed. The roles of the asymmetric-top rotor term and the Coriolis coupling term are determined individually, and it is found that they both affect these splittings, but in the opposite directions. Thus, the two effects partially cancel out, and the residual splittings are relatively small. Energies of the ro-vibrational states reported in this work for 16 O 18 O 16 O and 16 O 16 O 18 O are in excellent agreement with literature (available for low-vibrational excitation). New data obtained here for the highly excited vibrational states enable the first systematic study of the Coriolis effect in symmetric and asymmetric isotopomers of ozone.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Splitting amplitudes at N 3 LO in QCD

In the limit where partons become collinear to each other, scattering amplitudes factorize into a product of universal, process-independent building blocks and scattering amplitudes involving fewer partons. We compute these universal building blocks — known as splitting amplitudes — for two collinear QCD partons up to third loop order in QCD. Our results describe arbitrary time-like splitting processes. Due to the violation of strict collinear factorization in space-like splitting processes, we specifically present space-like splitting amplitudes for three-parton QCD scattering amplitudes at third loop order. To achieve our results, we perform a collinear expansion of three-loop scattering amplitudes using a new expansion-by-subgraph technology, which is based on the method of regions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗