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DOE OSTI2025

Diverse magnetic phase diagram and anomalous Hall effect in antiferromagnetic LuMn 6⁢ Sn 6

The interactions between conduction electrons and magnetism can significantly enhance the Hall signal, a phenomenon known as the anomalous Hall effect (AHE). While the AHE is generally not expected in antiferromagnets, a large AHE is observed in certain antiferromagnets with noncollinear spin textures and nonvanishing Berry curvature. In this work, we present a rich temperature and magnetic phase diagram with eight distinct magnetic phases for the antiferromagnetic kagome compound LuMn 6 Sn 6 . The Hall effect analysis in LuMn 6 Sn 6 reveals both intriguing physical phenomena and methodological challenges. In the coplanar canted antiferromagnetic phase, we observe an AHE, which likely originates from the intrinsic effects. At low temperatures, upon entering the ferromagnetic phase, the AHE sharply increases and exceeds the conventional limits expected from intrinsic mechanisms. We also demonstrate the limitations of standard experimental methods in extracting the topological contribution to the Hall effect data. In particular, we show that accounting for magnetoresistance anisotropy helps reduce spurious contribution that can mimic topological Hall signals, although it does not fully resolve it. Furthermore, these shortcomings in current approaches in partitioning the Hall response necessitate new tools to interpret transport results in complex magnetic materials such as LuMn 6 Sn 6 .

Anomalous Hall effect↗

DOE OSTI2022

A Stability Analysis Tool for Bulk Power Systems Using Black-Box Models of Inverter-based Resources

This paper presents a small-signal stability analysis tool for large-scale power systems with high penetration of inverter-based resources (IBRs). Firstly, a network transfer function matrix (NTFM), which represents the information of the system topology, transmission lines, loads, IBRs locations, etc., is derived to model the entire power system network. Secondly, small-signal perturbation method is applied to obtain the sequence impedance/admittance responses of IBRs considering the frequency cross-coupling effects. With the obtained NTFM as well as IBRs' models, a multi-input, multi-output (MIMO) feedback system is constructed, and the generalized Nyquist criterion (GNC)-based stability method is employed to analyze the stability of the entire power system. Different testing cases based on a modified IEEE-14 bus system are leveraged to verify the proposed stability analysis tool.

Sun, Dongsen↗

DOE OSTI2023

Imaging the electronic and magnetic structure of topological-superconductor proximity systems (Final Report)

The primary goals of the projects supported by this grant involved developing methods to detect and control electronic states that can aid in the construction of quantum-information devices, including quantum computers. Two types of materials are needed to create these electronic states: superconductors and topological insulators. The interplay of the quantum mechanics of these materials can give rise to elusive states known as Majorana fermions. Majorana Fermions have incredible potential for quantum technology; they can in principle encode quantum information non-locally, and can thus form the basis of especially robust qubits – the basic building blocks of quantum computers. A centerpiece goal of this work was to develop a Majorana detection tool called a Scanning Majorana Microscope. This tool was successfully developed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2022

Developing an Ultra-Compact, Topology-Optimized Heat Exchanger using Additive Manufacturing

Traditional heat exchanger designs have relied on a plate-fin architecture, assembled in a crossflow configuration. These HX designs are limited in their maximum allowable temperature and, therefore, efficiency. More advanced designs, such as those containing counter-flow, microtube cores, can yield higher efficiencies, but generally require complex headers. The design of such headers is usually determined based on user experience rather than on rigorous design tools, which can lead to lossy architectures; conventional headers can generate up to 50% of the total pressure loss through the HX. Furthermore, the consequences of manufacturing techniques are rarely considered during the design phase. Our team has developed an ultra-compact, topology-optimized heat exchanger capable of operating in environments with temperatures and pressures up to 800°C (1472°F) and 250 bar (3626 psi), respectively. Throughout the program, the team leveraged extensive additive manufacturing research and experience in supercritical carbon dioxide (sCO 2 ) power generation experience to develop and commercialize the technology. The final power density numbers for the subscale and full-scale heat exchangers are >15 kW/kg and >50 kW/L, which includes the core and the headers. The team has involved the RTX business units, notably Collins Aerospace, in discussions for commercializing the technology.

20 FOSSIL-FUELED POWER PLANTS↗

DOE OSTI2023

Protection Against Graph-Based False Data Injection Attacks on Power Systems

Graph signal processing (GSP) has emerged as a powerful tool for practical network applications, including power system monitoring. By representing power system voltages as smooth graph signals, recent research has focused on developing GSP-based methods for state estimation, attack detection, and topology identification. Included, efficient methods have been developed for detecting false data injection (FDI) attacks, which until now were perceived as non-smooth with respect to the graph Laplacian matrix. Consequently, these methods may not be effective against smooth FDI attacks. In this paper, we propose a graph FDI (GFDI) attack that minimizes the Laplacian-based graph total variation (TV) under practical constraints. In addition, we develop a low-complexity algorithm that solves the non-convex GDFI attack optimization problem using ell_1-norm relaxation, the projected gradient descent (PGD) algorithm, and the alternating direction method of multipliers (ADMM). We then propose a protection scheme that identifies the minimal set of measurements necessary to constrain the GFDI output to high graph TV, thereby enabling its detection by existing GSP-based detectors. Our numerical simulations on the IEEE-57 bus test case reveal the potential threat posed by well-designed GSP-based FDI attacks. Moreover, we demonstrate that integrating the proposed protection design with GSP-based detection can lead to significant hardware cost savings compared to previous designs of protection methods against FDI attacks.

Morgenstern, Gal↗

DOE OSTI2022

Multiscale Interaction of Turbulence, Temperature, and Soot Formation: Measurements for Critical Assessments of Chemical Kinetics and Mechanisms

This program targeted an improved understanding of how turbulence affects soot formation chemistry (directly and indirectly) with a particular focus on detailing the multiscale coupling between flow turbulence, mixing, thermal transport, and soot formation kinetics in gas-phase reacting systems. In this project, simultaneous, quantitative multi-dimensional velocity, soot volume fraction, and gas-phase temperature measurements in turbulent non-premixed sooting flames were developed. These new diagnostics tools can be used to elucidate the relative effects of fluid kinematics, mixing, thermal processes, and turbulence/scalar time/length scales on soot formation chemistry and topology. Simultaneous multi-parameter measurements were acquired within a series of flames with different Reynolds numbers and spatial locations to investigate the inter-dependence of soot, temperature, and turbulence within the soot inception, growth, and oxidation region. Preliminary assessment of the results has been completed at the project end and detailed analysis is planned following the completed program.

02 PETROLEUM↗

DOE OSTI2023

A Stability Analysis Tool for Bulk Power Systems Using Black-Box Models of Inverter-Based Resources

This paper presents a small-signal stability analysis tool for large-scale power systems with high penetration of inverter-based resources (IBRs). Firstly, a network transfer function matrix (NTFM), which represents the information of the system topology, transmission lines, loads, IBRs locations, etc., is derived to model the entire power system network. Secondly, small-signal perturbation method is applied to obtain the sequence impedance/admittance models of the block-box IBRs considering the frequency cross-coupling effects. With the obtained NTFM as well as IBR models, a multi-input, multi-output (MIMO) feedback system is constructed, and the generalized Nyquist criterion (GNC)-based stability method is employed to analyze the stability of the entire power system. Furthermore, based on the developed stability analysis method, sensitivity analysis is conducted on an unstable case to identify which parameter has a high impact on the system stability. As a result, different test cases based on a modified IEEE 14- bus system as well as a reduced 240-bus WECC system are studied to verify the proposed stability analysis tool.

42 ENGINEERING↗

DOE OSTI2021

TPCPF: Three-Phase Continuation Power Flow Tool for Voltage Stability Assessment of Distribution Networks With Distributed Energy Resources

This article presents a three-phase unbalanced continuation power flow algorithm for voltage stability assessment of distribution systems with high penetration of distributed energy resources (DERs). Analyzing distribution system voltage stability with DER will allow high penetration of renewable energy necessary for the sustainability goals. The developed algorithm can analyze voltage stability for both the meshed and radial systems and the balanced and unbalanced three-phase distribution systems. The developed tool allows the voltage stability analysis to facilitate the planning, operation, control, and distribution system management. The impact of DER on the voltage stability of several test cases has been analyzed considering constant power (P Q) and regulated-voltage (P V ) modes of operation for DER units. Moreover, different voltage stability case studies are presented to demonstrate the impact of unbalance, load increment, and network topology on the maximum loading capacity. Finally, results using the IEEE 13-node feeder, the 18-bus balanced shipboard system, the 13-node CIGRE benchmark system, and the 136-bus redial distribution feeder demonstrate that the developed continuation power flow tool can efficiently perform voltage stability analysis for active distribution systems.

42 ENGINEERING↗

DOE OSTI2020

Additive manufacturing of soft and hard magnetic materials used in electrical machines

Soft and hard magnetic materials were fabricated using additive manufacturing (AM) for use in 3D electrical machines. The effect of the characteristics and the nature of the magnetic feedstock powders was evaluated for both the cold spray (CS) and the fused filament fabrication (FFF) processes. 3D finite element analysis (FEA) was used to develop new motor topologies based on the advantages offered by AM. FEA optimization also allowed the identification of the most critical material properties and is thus a powerful tool to facilitate material development.

Bernier, Fabrice↗

DOE OSTI2024

Anomalies of non-invertible symmetries in (3+1)d

Anomalies of global symmetries are important tools for understanding the dynamics of quantum systems. We investigate anomalies of non-invertible symmetries in 3+1d using 4+1d bulk topological quantum field theories given by Abelian two-form gauge theories, with a 0-form permutation symmetry. Gauging the 0-form symmetry gives the 4+1d “inflow” symmetry topological field theory for the non-invertible symmetry. We find a two levels of anomalies: (1) the bulk may fail to have an appropriate set of loop excitations which can condense to trivialize the boundary dynamics, and (2) the “Frobenius-Schur indicator” of the non-invertible symmetry (generalizing the Frobenius-Schur indicator of 1+1d fusion categories) may be incompatible with trivial boundary dynamics. As a consequence we derive conditions for non-invertible symmetries in 3+1d to be compatible with symmetric gapped phases, and invertible gapped phases. Along the way, we see that the defects characterizing \mathbb{Z}_{4} ℤ 4 ordinary symmetry host worldvolume theories with time-reversal symmetry \mathsf{T} 𝖳 obeying the algebra \mathsf{T}^{2}=C 𝖳 2 = C or \mathsf{T}^{2}=(-1)^{F}C, 𝖳 2 = ( − 1 ) F C , with C C a unitary charge conjugation symmetry. We classify the anomalies of this symmetry algebra in 2+1d and further use these ideas to construct 2+1d topological orders with non-invertible time-reversal symmetry that permutes anyons. As a concrete realization of our general discussion, we construct new lattice Hamiltonian models in 3+1d with non-invertible symmetry, and constrain their dynamics.

Córdova, Clay↗

DOE OSTI2023

Solving 3d gravity with Virasoro TQFT

We propose a precise reformulation of 3d quantum gravity with negative cosmological constant in terms of a topological quantum field theory based on the quantization of the Teichmüller space of Riemann surfaces that we refer to as “Virasoro TQFT”. This TQFT is similar, but importantly not equivalent, to SL(2, \mathbb{R} ℝ ) Chern-Simons theory. This sharpens the folklore that 3d gravity is related to SL(2, \mathbb{R} ℝ ) Chern-Simons theory into a precise correspondence, and resolves some well-known issues with this lore at the quantum level. Our proposal is computationally very useful and provides a powerful tool for the further study of 3d gravity. In particular, we explain how together with standard TQFT surgery techniques this leads to a fully algorithmic procedure for the computation of the gravity partition function on a fixed topology exactly in the central charge. Mathematically, the relation leads to many nontrivial conjectures for hyperbolic 3-manifolds, Virasoro conformal blocks and crossing kernels.

Collier, Scott↗

DOE OSTI2020

Quantum Fast Approximate Synthesis Tool (QFAST) v1.0.0

We present QFAST, a quantum synthesis tool designed to produce short circuits and to scale well in practice. Our contributions are: 1) a novel representation of circuits able to encode placement and topology; 2) a hierarchical approach with an iterative refinement formulation that combines "coarse-grained" fast optimization during circuit structure search with a good, but slower, optimization stage only in the final circuit instantiation stage. When compared against state-of-the-art techniques, although not optimal, QFAST can generate much shorter circuits for "time dependent evolution" algorithms used by domain scientists. We also show the composability and tunability of our formulation in terms of circuit depth and running time. For example, we show how to generate shorter circuits by plugging in the best available third party synthesis algorithm at a given hierarchy level. Composability enables portability across chip architectures, which is missing from the available approaches.

Younis, Ed↗

DOE OSTI2025

Conducting Beyond the Standard Model Searches in the MicroBooNE Detector with Machine Learning

MicroBooNE is one of the three neutrino detectors that comprise the Short Baseline Neutrino program at Fermilab. It utilizes Liquid Argon Time Projection Chamber (LArTPC) technology to probe the anomalous excess of electron-like events seen by its predecessor, MiniBooNE. Additionally, it provides a rich avenue of study for Beyond the Standard Model (BSM) theories. In the GeV energy regime relevant to MicroBooNE's beam neutrino program, many such theories lead to signatures which produce electron-positron (e+e-) final-states in the detector. While photons can pair produce into e+e- pairs with negligible opening angles, BSM theories often predict e+e- pairs with a broader range of opening angles. Thus, developing a tool that can reliably measure the opening angles of e+e- events is crucial for conducting rigorous BSM studies. However, these e+e- pairs result in topologically complex showers instead of clean tracks, making non-machine learning (ML) based methods such as line-fitting unsuitable for this task. This poster discusses the effectiveness of ML, namely a graph neural network called PointNet++, in accomplishing this goal. Our studies show promising results, with a resolution for the opening angle of 5 or less.

Bhelande, Vedang Adutya [Los Alamos]↗

DOE OSTI2020

Topological background discrimination in the PandaX-III neutrinoless double beta decay experiment

The PandaX-III experiment plans to search for neutrinoless double beta decay (0ν ββ ) of 136 Xe in the China JinPing underground Laboratory (CJPL). The experiment will use a high pressure gaseous time projection chamber (TPC) to register both the energy and the electron track topology of an event. This article is devoted to demonstrate our particular detector setup capabilities for the identification of 0ν ββ and the consequent background reduction. As software tool we use REST, a framework developed for the reconstruction and simulation of TPC-based detector systems. We study the potential for background reduction by introducing appropriate parameters based on the properties of 0ν ββ events. We exploit for the first time not only the energy density of the electron track-ends, but also the electron scattering angles produced by an electron near the end of its trajectory. To implement this, we have added new algorithms for detector signal and track processing inside REST. Their assessment shows that background can be reduced by about 7 orders of magnitude while keeping 0ν ββ efficiency above 20% for the PandaX-III baseline readout scheme, a two-dimensional 3 mm pitch stripped readout. More generally, we use the potential of REST to handle 2D/3D data to assess the impact on signal-to-background significance at different detector granularities, and to validate the PandaX-III baseline choice. Finally, we demonstrate the additional potential to discriminate surface background events generated at the readout plane in the absence of to, by making use of event parameters related with the diffusion of electrons.

Majorana↗

DOE OSTI2020

Squeezing the box: isoreticular contraction of pyrene-based linker in a Zr-based metal–organic framework for Xe/Kr separation

Isoreticular synthesis is a powerful tool to enhance specific attributes of a metal–organic framework (MOF). While the isoreticular expansion of MOF structure are prevalent in the literature, the compression of a topology holds great promise for separations due to the contracted pore apertures and/or cavities. Herein, we report the synthesis, characterization and Xe/Kr separation capability of a new Zr-based MOF, NU-1106, connected by the tetratopic linker 1,3,6,8-pyrene tetracarboxylate, which exhibits a compressed ftw topology compared to the extended ones reported previously. NU-1106 showed selective uptake of Xenon over Krypton, providing the potential for use for separations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Understanding and Controlling Photoexcited Molecules in Complex Environments (Final Technical Report)

Predicting the outcome of a photochemical reaction is complicated by factors outside the scope of tradition theoretical chemistry. On such small scales, fluctuations of the environment render outcomes stochastic, nonadiabatic dynamics blur the separation between nuclear and electronic motion, and ultrafast relaxation renders typical assumptions of equilibrium inappropriate. This project aimed to elucidate and control nonadiabatic molecular dynamics in condensed phases. We developed accurate, efficient simulation tools to study irreversible molecular processes computational across a range of scales. We applied these methodological advances to study electron transfer under exotic conditions where spin and topology opened new pathways for reactivity. We also brought these ideas to bare on light harvesting systems, where energy and charge transport are coupled, and where long lifetimes can be deleterious to function. These advances helped to establish general principles for chemical efficiency and guide the design of nanoscale energy materials, molecular machines, and related technologies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Quantum Filtering and Analysis of Multiplicities in Eigenvalue Spectra

Fine-grained spectral properties of quantum Hamiltonians, including both eigenvalues and their multiplicities, provide useful information for characterizing many-body quantum systems as well as for understanding phenomena such as topological order. Extracting such information with small additive error is #BQP-complete in the worst case. In this work, we introduce QFAMES (quantum filtering and analysis of multiplicities in eigenvalue spectra), a quantum algorithm that efficiently identifies clusters of closely spaced dominant eigenvalues and determines their multiplicities under physically motivated assumptions, which allows us to bypass worst-case complexity barriers. QFAMES also enables the estimation of observable expectation values within targeted energy clusters, providing a powerful tool for studying quantum phase transitions and other physical properties. We validate the effectiveness of QFAMES through numerical demonstrations, including its applications to characterizing quantum phases in the transverse-field Ising model and estimating the ground-state degeneracy of a topologically ordered phase in the two-dimensional toric code model. We also generalize QFAMES to the setting of mixed initial states. Our approach offers rigorous theoretical guarantees and significant advantages over existing subspace-based quantum spectral analysis methods, particularly in terms of the sample complexity and the ability to resolve degeneracies.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Remarks on geometric engineering, symmetry TFTs and anomalies

Abstract Geometric engineering is a collection of tools developed to establish dictionaries between local singularities in string theory and (supersymmetric) quantum fields. Extended operators and defects, as well as their higher quantum numbers captured by topological symmetries, can be encoded within geometric engineering dictionaries. In this paper we revisit and clarify aspects of these techniques, with special emphasis on ’t Hooft anomalies, interpreted from the SymTFT perspective as obstructions to the existence of Neumann boundary conditions. These obstructions to gauging higher symmetries are captured via higher link correlators for the SymTFT on spheres. In this work, we give the geometric engineering counterpart of this construction in terms of higher links of topological membranes. We provide a consistency check in the context of 5D SCFTs with anomalous 1-form symmetries, where we give two independent derivations of the anomaly in terms of higher links, one purely field theoretical and the other purely geometrical. Along the way, we also recover the construction of non-invertible duality defects in 4D$$ \mathcal{N} $$ N = 4 SYM from a geometric engineering perspective.

Physics↗