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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 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Enhanced two-dimensional ferromagnetism in van der Waals β-UTe 3 monolayers

The discovery of local-moment magnetism in van der Waals (vdW) semiconductors down to the single-layer limit has led to a paradigm shift in the understanding of two-dimensional (2D) magnets. The incorporation of strong electronic and magnetic correlations in 2D vdW metals remains a sought-after platform to enable control of emergent quantum phases and to achieve more theoretically tractable microscopic models of complex materials. To date, however, there is limited success in the discovery of such metallic vdW platforms, and f-electron monolayers remain out of reach. Here, we demonstrate that strongly correlated β–uranium tritelluride (β-UTe 3 ) can be exfoliated to the monolayer limit. Unexpectedly, β-UTe 3 remains ferromagnetic in this limit with an enhanced ordering temperature of 35 kelvin, a factor of two larger than its bulk counterpart. Our work establishes β-UTe 3 as a materials platform for investigating and modeling correlated behavior in the monolayer limit and opens numerous avenues for quantum control with, e.g., strain engineering.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Chiral spin liquid and quantum phase transition in the triangular-lattice Hofstadter-Hubbard model

Recent advances in moiré engineering motivate the study of lattice models of strongly correlated electrons subjected to substantial orbital magnetic flux. We analyze the triangular-lattice Hofstadter-Hubbard model at one-quarter flux quantum per plaquette and a density of one electron per site, where a chiral spin liquid phase may exist between weak-coupling integer quantum Hall and strong-coupling 120° antiferromagnetic phases. Here, we use matrix product state methods and analytical arguments to investigate this model compactified to cylinders of finite circumference. We uncover a glide particle-hole symmetry operation which, we argue, is spontaneously broken at the quantum Hall to spin liquid transition on odd-circumference cylinders. We numerically verify the spontaneous symmetry breaking and further demonstrate that this transition is associated with algebraic long-range correlations of various spin-singlet, charge-neutral operators. For even-circumference cylinders, the transition becomes a crossover associated with a large correlation length that grows substantially with circumference. Our findings suggest that in the two-dimensional limit, the transition to a chiral spin liquid phase is continuous and features critical fluctuations of the current.

Divic, Stefan [University of Pennsylvania, Philade↗
DOE OSTI2024

Exactly solvable model of light-scattering errors in quantum simulations with metastable trapped-ion qubits

Here, we analytically solve a model for light scattering in Ising dynamics of metastable atomic qubits, generalizing the approach of Foss-Feig et al. to include leakage outside the qubit manifold. We analyze the influence of these fundamental errors in simulations of proposed experiments with metastable levels of 40 Ca + ions in a Penning trap. We find that “effective magnetic fields” generated by leaked qubits have significant impacts on spin-spin correlation functions for Greenberger-Horne-Zeilinger state preparation or for quantum simulations with strong coupling, while spin squeezing uses a much weaker coupling and is largely insensitive to the simulated leakage errors, even with a few hundred ions. Our theory and results are expected to be useful in modeling a variety of metastable qubit experiments in the future.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2013

Room-Temperature Operation of Index-Coupled Distributed-Feedback 4.75 Micron Quantum Cascade Lasers Fabricated Without Epitaxial Regrowth

The Mars Science Laboratory (MSL) was spin-stabilized during its cruise to Mars. We discuss the effects of spin on the radiometric data and how the orbit determination team dealt with them. Additionally, we will discuss the unplanned benefits of detailed spin modeling including attitude estimation and spacecraft clock correlation.

quantum cascade lasers↗
DOE OSTI2024

Electronic structure simulations in the cloud computing environment

The transformative impact of modern computational paradigms and technologies, such as high-performance computing, quantum computing, and cloud computing, has opened up profound new opportunities for scientific simulations. Scalable computational chemistry is one beneficiary of this technological progress. The main focus of this paper is on the performance of various quantum chemical formulations, ranging from low-order methods to high-accuracy approaches, implemented in different computational chemistry packages, such as NWChem, NWChemEx, SPEC, ExaChem, and FLOSIC codes on the Azure Quantum Element (AQE) Microsoft cloud services. We pay particular attention to the intricate workflows for performing composite chemistry simulations, associated data curation, and mechanisms for accuracy assessment, as defined by the enabling cloud Computational Chemistry as a Service (CCaaS). Our focus also extends to Arrows' automated workflow for high throughput simulations. Finally, we provide a perspective on the role of cloud computing in supporting the mission of leadership computational facilities (LCFs).

computational chemistry, electronic structure, Clo↗
DOE OSTI2025

Simultaneous prediction of structural properties in epitaxially–grown GaN with quantum and conventional multi–output learning algorithms

Hundreds of GaN thin film crystal plasma–assisted molecular beam epitaxy synthesis experiment records spanning two decades were organized into a dataset correlating the growth experiment design parameters with discrete, binary determinations of crystallinity and surface morphology. Conventional data science techniques as well as both quantum and classical multi–output supervised machine learning algorithms were implemented to investigate the relationships between the operating parameter data and the structural figures of merit. Correlation coefficients, decision tree nodes, p–values, and SHAP values all support substrate temperature and gallium effusion cell conditions as being statistically significant for simultaneously influencing GaN crystallinity and surface morphology. Here, a conventional deep neural network learned best from the data, followed by a quantum–classical hybrid gradient boosting algorithm. When combined with calculations of uncertainty intervals based on VennAbers predictors, machine learning predictions of both structural properties show good agreement with results reported in published experimental literature.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Block Lanczos algorithm for lattice QCD spectroscopy and matrix elements

Recent work introduced a new framework for analyzing correlation functions with improved convergence and signal-to-noise properties, as well as rigorous quantification of excited-state effects, based on the Lanczos algorithm and spurious eigenvalue filtering with the Cullum-Willoughby test. Here, we extend this framework to the analysis of correlation-function matrices built from multiple interpolating operators in lattice quantum chromodynamics (QCD) by constructing an oblique generalization of the block Lanczos algorithm, as well as a new physically motivated reformulation of the Cullum-Willoughby test that generalizes to block Lanczos straightforwardly. The resulting block Lanczos method directly extends generalized eigenvalue problem (GEVP) methods, which can be viewed as applying a single iteration of block Lanczos. Block Lanczos provides qualitative and quantitative advantages over GEVP methods analogous to the benefits of Lanczos over the standard effective mass, including faster convergence to ground- and excited-state energies, explicitly computable two-sided error bounds, straightforward extraction of matrix elements of external currents, and asymptotically constant signal-to-noise. No fits or statistical inference are required. Proof-of-principle calculations are performed for noiseless mock-data examples as well as two-by-two proton correlation-function matrices in lattice QCD.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Quantum error mitigation for Fourier moment computation

Hamiltonian moments in Fourier space—expectation values of the unitary evolution operator under a Hamiltonian at different times—provide a convenient framework to understand quantum systems. They offer insights into the energy distribution, higher-order dynamics, response functions, correlation information, and physical properties. This paper focuses on the computation of Fourier moments within the context of a nuclear effective field theory on superconducting quantum hardware. The study integrates echo verification and noise renormalization into Hadamard tests using control reversal gates. These techniques, combined with purification and error suppression methods, effectively address quantum hardware decoherence. The analysis, conducted using noise models, reveals a significant reduction in noise strength by two orders of magnitude. Moreover, quantum circuits involving up to 266 gates over five qubits demonstrate high accuracy under these methodologies when run on IBM superconducting quantum devices. Published by the American Physical Society 2025

Kiss, Oriel (ORCID:0000000174613342)↗
DOE OSTI2026

Transitions, Dynamics, and Driven States in Quantum Magnets (Final Report Revised)

Transitions into unusual electronic, optical, and magnetic states at the absolute zero of temperature display special properties that teach us about fundamental quantum mechanics and also underlie important technologies. These so-called quantum phase transitions intertwine the static and dynamical responses of the materials changing state. They are extremely sensitive to the effects of disorder and etch in high relief the role of quantum fluctuations. There are ample questions remaining about the character of such transitions and the nature of the competing quantum states. There are also opportunities to drive quantum materials out of equilibrium, with the possibility of new types of correlated and coherent order, and new ways to access the dynamical evolution of ground and excited states. We have investigated how the order develops in time and space, and the nature of the final configurations. We are able to compare and contrast classical and quantum excitations in our experimental system of choice, and thereby can trace the relative speed by which the system settles into its lowest-energy ground state. This comparison of quantum and classical annealing protocols lies at the heart of strategies for harnessing the power of quantum computers dedicated to optimization problems. A combination of magnetic susceptibility measurements at finite frequency where the magnetic spins are queried by an external ac field, dc magnetometry measurements that characterize the macroscopic strength of magnetic order and its resistance to change, noise measurements that reveal the microscopic fluctuations of the spins as they prepare to change state, and microwave spectroscopy to look at the response of both the electronic and nuclear degrees of freedom, have been performed as functions of temperature, magnetic field, frequency, excitation amplitude, magnetic spin concentration, and disorder. This combination of probes addresses issues of stability over time, overlap between spin states, the ability of the spins to respond independently or coherently, and the promise of control on the nanometer length scale. The research reported here provides insights into fundamental quantum physics. It also addresses the question of how best to use complex systems, such as magnetic solids, to stably process quantum information.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Violation of detailed balance in non-equilibrium magnons observed by inelastic neutron scattering

Traditional inelastic neutron scattering (INS) characterizes excitations—such as phonons and magnons—in condensed matter systems at thermodynamic equilibrium. However, the most intriguing and puzzling many-body effects in open quantum systems often emerge from dissipative dynamics that are inherently out of equilibrium. Here, we use a combination of laser pumping and INS to experimentally observe long-lived nonequilibrium magnons in a two-dimensional (2D) square-lattice Heisenberg antiferromagnet. These nonequilibrium magnons manifest themselves as a violation of detailed balance in the dynamic structure factor and reach steady states under periodic driving, analogous to nonequilibrium steady states in driven dissipative systems. Furthermore, we show that the violation of detailed balance reflects the quantum-mechanical nature of the underlying dynamical system, where out-of-time-ordered correlations of creation and annihilation operators do not satisfy commutation relations. The in operando INS technique developed here provides a new approach to studying nonequilibrium magnons in prototypical 2D quantum magnets and can be extended to other systems, including one-dimensional spin chains and topological many-body spin systems, where nonequilibrium effects are widespread and rich in discovery potential.

Hua, Chengyun [Oak Ridge National Laboratory (ORNL↗
DOE OSTI2026

Toward the “platinum standard” of quantum chemistry on quantum computers: Perturbative quadruple corrections in unitary coupled cluster theory

We propose a non-iterative, post-hoc correction to the unitary coupled cluster theory with the single, double, and triple excitations (UCCSDT) Ansatz, which considers the leading-order effects of neglected quadruple excitations. We present two ways to derive this correction, henceforth referred to as [Q-6], which leads to an improvement in the correlation energy shown to be truncated to sixth-order in many-body perturbation theory. Furthermore, a comparison between the UCC-based [Q-6] correction proposed in this work and analogous, “platinum standard” quadruple corrections proposed in conventional coupled cluster theory recognizes that [Q-6] is distinct from prior corrections since it is constructed entirely from internally connected components. Although trotterized (t) and full operator variants of UCCSDT exhibit errors in scans of small molecule potential energy surfaces that routinely exceed 1.6 mH, we find that t/UCCSDT[Q-6] is, nevertheless, able to achieve chemical accuracy as measured by the mean unsigned error.

Correlation energy↗
DOE OSTI2025

Tunable Spin Qubit Pairs in Quantum Dot–Molecule Conjugates

Organic molecules and quantum dots (QDs) have both shown promise as materials that can host quantum bits (qubits). This is in part because of their synthetic tunability. The current work employs a combination of both materials to demonstrate a series of tunable quantum dot–organic molecule conjugates that can both host photogenerated spin-based qubit pairs (SQPs) and sensitize molecular triplet states. The photogenerated qubit pairs, composed of a spin-correlated radical pair (SCRP), are particularly intriguing since they can be initialized in well-defined, nonthermally populated, quantum states. Additionally, the radical pair enables charge recombination to a polarized molecular triplet state, also in a well-defined quantum state. The materials underlying this system are an organic molecular chromophore and electron donor, 9,10-bis(phenylethynyl)anthracene, and a quantum dot acceptor composed of ZnO. We prepare a series of quantum dot–molecule conjugates that possess variable quantum dot size and two different linker lengths connecting the two moieties. Optical spectroscopy revealed that the QD–molecule conjugates undergo photoexcited charge separation to generate long-lived charge-separated radical pairs. The resulting spin states are probed using light-induced time-resolved electron paramagnetic resonance (TR-EPR) spectroscopy, revealing the presence of singlet-generated SCRPs and molecular triplet states. Notably, the EPR spectra of the radical pairs are dependent on the geometry of this highly tunable system. The g value of the ZnO QD anion is size tunable, and the line widths are influenced by radical pair separation. Overall, this work demonstrates the power of synthetic tunability in adjusting the spin specific addressability, satisfying a key requirement of functional qubit systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1996

Macroscopic Violation of Three Cauchy-Schwarz Inequalities Using Correlated Light Beams From an Infra-Red Emitting Semiconductor Diode Array

We briefly review quantum mechanical and semi-classical descriptions of experiments which demonstrate the macroscopic violation of the three Cauchy-Schwarz inequalities: g(sup 2)(sub 11)(0) greater than or equal to 1; g(sup 2)(sub 11)(0) greater than or equal to g(sup 2)(sub 11)(t), (t approaches infinity); (the absolute value of g(sup 2)(sub 11)(0))(exp 2) less than or equal to g(sup 2)(sub 11)(0) g(sup 2)(sub 11)(0). Our measurements demonstrate the violation, at macroscopic intensities, of each of these inequalities. We show that their violation, although weak, can be demonstrated through photodetector current covariance measurements on correlated sub-Poissonian Poissonian, and super Poissonian light beams. Such beams are readily generated by a tandem array of infrared-emitting semiconductor junction diodes. Our measurements utilize an electrically coupled array of one or more infrared-emitting diodes, optically coupled to a detector array. The emitting array is operated in such a way as to generate highly correlated beams of variable photon Fano Factor. Because the measurements are made on time scales long compared with the first order coherence time and with detector areas large compared with the corresponding coherence areas, first order interference effects are negligible. The first and second inequalities are violated, as expected, when a sub-Poissonian light beam is split and the intensity fluctuations of the two split beams are measured by two photodetectors and subsequently cross-correlated. The third inequality is violated by bunched (as well as anti-bunched) beams of equal intensity provided the measured cross correlation coefficient exceeds (F - 1)/F, where F is the measured Fano Factor of each beam. We also investigate the violation for the case of unequal beams.

Edwards, P. J.↗
DOE OSTI2024

Emergence of antiferromagnetic correlations and Kondolike features in a model for infinite layer nickelates

We report a determinant quantum Monte Carlo study of a two-band model, inspired by infinite-layer nickelates, focusing on the influence of interlayer hybridization between $3d_{x^{2}-y^{2}}$ orbitals derived from Ni (or Ni and O) in one layer and rare-earth (R) 5d orbitals in the other layer, hereafter the Ni and R layers, respectively. For a filling with one electron shared between the two layers on average, interlayer hybridization leads to “self-doped" holes in the Ni layer and the absence of antiferromagnetic ordering, but rather the appearance of spin-density and charge-density stripe-like states. As the interlayer hybridization increases, both the Ni and R layers develop antiferromagnetic correlations, even though either layer individually remains away from half-filling. For hybridization within an intermediate range, roughly comparable to the intralayer nearest-neighbor hopping t Ni , the model develops signatures of Kondo-like physics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2002

Quantum metrology

This paper addresses the formal equivalence between the Mach-Zehnder interferometer, the Ramsey spectroscope, and a specific quantum logical gate. Based on this equivalence we introduce the quantum Rosetta Stone, and we describe a projective measurement scheme for generating the desired correlations between the interferometric input states in order to achieve Heisenberg-limited sensitivity.

quantum interferometry lithography projective meas↗
DOE OSTI2025

Noise limits for dc SQUID readout of high- Q resonators below 300 MHz

We present the limits on noise for the readout of cryogenic high-Q resonators using dc Superconducting Quantum Interference Devices (SQUIDs) below 300 MHz. This analysis uses realized first-stage SQUIDs (previously published), whose performance is well described by Tesche–Clarke (TC) theory, coupled directly to the resonators. We also present data from a prototype second-stage dc SQUID array designed to couple to this first-stage SQUID as a follow-on amplifier with high system bandwidth. This analysis is the first full consideration of dc SQUID noise performance referred to a high-Q resonator over this frequency range and is presented relative to the standard quantum limit. We include imprecision, backaction, and backaction–imprecision noise correlations from TC theory, the noise contributed by the second-stage SQUIDs, wiring, and preamplifiers, and optimizations for both on-resonance measurements and off-resonance scan sensitivity. This architecture has modern relevance due to the increased interest in axion searches and the requirements of the DMRadio-m 3 axion search, which uses dc SQUIDs in this frequency range.

Bosons↗
DOE OSTI2025

Quantum Monte Carlo and Density Functional Theory Study of Strain and Magnetism in 2D 1T-VSe 2 with Charge Density Wave States

Two-dimensional (2D) 1T-VSe 2 has prompted significant interest due to the discrepancies regarding alleged ferromagnetism (FM) at room temperature, charge density wave (CDW) states, and the interplay between the two. We employed a combined Diffusion Monte Carlo (DMC) and density functional theory (DFT) approach to accurately investigate the magnetic properties, CDW states, and their responses to strain in monolayer 1T-VSe 2 . Our calculations show the delicate competition between various phases, revealing critical insights into the relationship between their energetic and structural properties. Here, we performed classical Monte Carlo simulations informed by our DMC and DFT results and found the magnetic transition temperature (T c ) of the undistorted (non-CDW) FM phase to be 228 K and the distorted (CDW) phase to be 68 K. Additionally, we studied the response of biaxial strain on the energetic stability and magnetic properties of various phases of 2D 1T-VSe 2 and found that small amounts of strain can increase the T c , suggesting a promising route for engineering and enhancing magnetic behavior. Finally, we synthesized 1T-VSe 2 and performed Raman spectroscopy measurements, which were in close agreement with our calculated results, validating our computational approach. Our work emphasizes the role of highly accurate DMC methods in advancing the understanding of monolayer 1T-VSe 2 and provides a robust framework for future studies of 2D magnetic materials.

2D magnets↗
DOE OSTI2025

Electrically controlled interlayer trion fluid in electron-hole bilayers

Here, the combination of repulsive and attractive Coulomb interactions in a quantum electron-hole (e-h) fluid can produce correlated phases of multiparticle charge complexes, such as excitons, trions, and biexcitons. We report an experimental realization of an electrically controlled interlayer trion fluid in van der Waals heterostructures. In strongly coupled e-h bilayers, electrons and holes spontaneously form three-particle trion bound states. The interlayer trions can assume 1e-2h and 2e-1h configurations. We show that the two holes in 1e-2h trions form a spin-singlet with a spin gap of approximately one milli–electron volt. By electrostatic gating, the equilibrium state can be continuously tuned into an exciton fluid, a trion fluid, an exciton-trion mixture, or a trion-charge mixture. Our work demonstrates a platform to study correlated phases of tunable Bose-Fermi mixtures.

Qi, Ruishi [University of California, Berkeley, CA↗