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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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Resolution of zigzag magnetic correlations in Na-deficient Na x IrO 3 without long-range ordering

The materials search for Kitaev quantum spin liquids led to the discovery of many honeycomb lattice materials. Much attention has been paid to materials without magnetic order down to the lowest temperatures. The newly synthesized Na-deficient Na x IrO 3 has been found to bear no sign of long-range magnetic order above 1 K from physical property measurements. In this paper, we report momentum-and energy-resolved excitation spectra in Na-deficient Na x IrO 3 measured using a resonant inelastic x-ray scattering spectrometer. Orbital excitation spectra show that the octahedral and trigonal crystal field splittings are larger in Na x IrO 3 than in Na 2 IrO 3 . On the other hand, the low-energy spectrum at low temperature shows a wave-vector dispersion and a spectral weight distribution that are similar to those of Na 2 IrO 3 , revealing that the two-dimensional zigzag magnetic correlations in Na x IrO 3 are similar to those in Na 2 IrO 3 in terms of the ordered magnetic moment direction and three dynamically fluctuating zigzag orders. The azimuth angle dependence of the low-energy spectrum corroborates these results. The two-dimensional zigzag magnetic correlations rapidly weaken until 50 K. At high temperatures, the spectral weight distribution of the low-energy excitation resembles that of the pure Kitaev model, indicating that the Kitaev interaction dominates the dynamic magnetic response at high temperature. Here we suggest that the larger crystal field and distortion and the weakened longer-range Heisenberg exchange interactions due to the Na deficiency in Na x IrO 3 contribute to bring Na x IrO 3 away from the zigzag long-range magnetic order phase.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Quantum Enhanced Cavity QED Interferometer with Partially Delocalized Atoms in Lattices

Herein, we propose a quantum enhanced interferometric protocol for gravimetry and force sensing using cold atoms in an optical lattice supported by a standing-wave cavity. By loading the atoms in partially delocalized Wannier-Stark states, it is possible to cancel the undesirable inhomogeneities arising from the mismatch between the lattice and cavity fields and to generate spin squeezed states via a uniform one-axis twisting model. The quantum enhanced sensitivity of the states is combined with the subsequent application of a compound pulse sequence that allows us to separate atoms by several lattice sites. This, together with the capability to load small atomic clouds in the lattice at micrometric distances from a surface, make our setup ideal for sensing short-range forces. We show that for arrays of 10 4 atoms, our protocol can reduce the required averaging time by a factor of 10 compared to unentangled lattice-based interferometers after accounting for primary sources of decoherence.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2026

Landau–Zener Transition Enhanced Quantum Sensing in Spin Defects of Hexagonal Boron Nitride

Negatively charged boron vacancies (V $^{–}_{B}$ ) in hexagonal boron nitride (hBN) comprise a promising quantum sensing platform, optically addressable at room temperature and transferable onto samples. However, broad hyperfine-split spin transitions of the ensemble pose challenges for quantum sensing with conventional resonant excitation due to limited spectral coverage. While V $^{–}_{B}$ in isotopically enriched hBN using 10 B and 15 N isotopes (h 10 B 15 N) exhibits sharper spectral features, significant inhomogeneous broadening persists. We show that, implemented via frequency modulation on an FPGA, a frequency-ramped microwave pulse achieves around 4-fold greater |0⟩→|−1⟩ spin-state population transfer and thus contrast than resonant microwave excitation and thus 16-fold shorter measurement time for spin relaxation-based quantum sensing. Quantum dynamics simulations reveal that an effective two-state Landau–Zener model captures the complex relationship between population inversion and pulse length with relaxations incorporated. Our approach is robust and valuable for quantum relaxometry with spin defects in hBN, especially in noisy environments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Noise robust detection of quantum phase transitions

Quantum computing allows for the manipulation of highly correlated states whose properties quickly go beyond the capacity of any classical method to calculate. Thus one natural problem which could lend itself to quantum advantage is the study of ground-states of condensed matter models, and the transitions between them. However, current levels of hardware noise can require extensive application of error-mitigation techniques to achieve reliable computations. In this work, we use several IBM devices to explore a finite-size spin model with multiple “phaselike” regions characterized by distinct ground-state configurations. Using preoptimized Variational Quantum Eigensolver (VQE) solutions, we demonstrate that in contrast to calculating the energy, where zero-noise extrapolation is required in order to obtain qualitatively accurate yet still unreliable results, calculations of the energy derivative, two-site spin correlation functions, and the fidelity susceptibility yield accurate behavior across multiple regions, even with minimal or no application of error-mitigation approaches. Taken together, these sets of observables could be used to identify level crossings in a simple, noise-robust manner which is agnostic to the method of ground state preparation. This work shows promising potential for near-term application to identifying quantum phase transitions, including avoided crossings and nonadiabatic conical intersections in electronic structure calculations. Published by the American Physical Society 2024

Lively, Kevin (ORCID:0000000320981494)↗
DOE OSTI2026

Coupled Lindblad Pseudomode Theory for Simulating Open Quantum Systems

Coupled Lindblad pseudomode theory is a promising approach for simulating non-Markovian quantum dynamics on both classical and quantum platforms, with dynamics that can be realized as a quantum channel. We provide theoretical evidence that the number of coupled pseudomodes only needs to scale as polylog⁡(𝑇/𝜖) in the simulation time 𝑇 and precision 𝜖. Inspired by the realization problem in control theory, we also develop a robust numerical algorithm for constructing the coupled modes that avoid the nonconvex optimization required by existing approaches. We demonstrate the effectiveness of our method by computing population dynamics and absorption spectra for the spin-boson model. Furthermore, this Letter provides a significant theoretical and computational improvement to the coupled Lindblad framework, which impacts a broad range of applications from classical simulations of quantum impurity problems to quantum simulations on near-term quantum platforms.

Anderson impurity model↗
DOE OSTI2022

Quantum wake dynamics in Heisenberg antiferromagnetic chains

Traditional spectroscopy, by its very nature, characterizes physical system properties in the momentum and frequency domains. However, the most interesting and potentially practically useful quantum many-body effects emerge from local, short-time correlations. Here, using inelastic neutron scattering and methods of integrability, we experimentally observe and theoretically describe a local, coherent, long-lived, quasiperiodically oscillating magnetic state emerging out of the distillation of propagating excitations following a local quantum quench in a Heisenberg antiferromagnetic chain. This “quantum wake” displays similarities to Floquet states, discrete time crystals and nonlinear Luttinger liquids. We also show how this technique reveals the non-commutativity of spin operators, and is thus a model-agnostic measure of a magnetic system’s “quantumness.”

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Magnetic phase transitions in quantum spin-orbital liquids

Here, we investigate the spin and orbital correlations of a superexchange model with spin $\textit{S}$ = 1 and orbital $\textit{L}$ = 1 relevant for $5d^4$ transition-metal Mott insulators, using exact diagonalization and density matrix renormalization group (DMRG). For spin-orbit coupling λ = 0, the orbitals are in an entangled state that is decoupled from the spins. We find two phases with increasing λ: (I) the $\textit{S}$2 phase with two peaks in the structure factor for λ ≤ λ$_{c1}$ ≈ 0.34$\textit{J}$ where $\textit{J}$ is the ferromagnetic exchange; and, (II) the $\textit{S}$1 phase for λ$_{c1}$ < λ ≤ λ$_{c2}$ ≈ 1.2$\textit{J}$ with emergent antiferromagnetic correlations. Both $\textit{S}$1 and $\textit{S}$2 phases are shown to exhibit power-law correlations, indicative of a gapless spectrum. Upon increasing λ > λ$_{c2}$ leads to a product state of local spin-orbital singlets that exhibit exponential decay of correlations, indicative of a gapped phase. We obtain insights into the phases from the well-known Uimin-Lai-Sutherland model in an external field that provides an approximate description of our model within mean-field theory.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Theory of the Kitaev model in a [111] magnetic field

Recent numerical studies indicate that the antiferromagnetic Kitaev honeycomb lattice model undergoes a magnetic-field-induced quantum phase transition into a new spin-liquid phase. This intermediate-field phase has been previously characterized as a gapless spin liquid. By implementing a recently developed variational approach based on the exact fractionalized excitations of the zero-field model, we demonstrate that the field-induced spin liquid is gapped and belongs to Kitaev’s 16-fold way. Specifically, the low-field non-Abelian liquid with Chern number C = ±1 transitions into an Abelian liquid with C = ±4. The critical field and the field-dependent behaviors of key physical quantities are in good quantitative agreement with published numerical results. Furthermore, we derive an effective field theory for the field-induced critical point which readily explains the ostensibly gapless nature of the intermediate-field spin liquid.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Spin-Controllable Dynamics in Defect-Engineered Carbon Nanotubes as Single Photon Emitters: Data-Driven Modeling and Computations

Quantum technologies, such as quantum computing and sensing, require efficient single-photon emission (SPE) sources that operate at room temperature in telecom wavelengths. While several materials can serve as SPE sources, no single platform meets all the criteria for efficiency, ambient operation, and scalability. Single-walled carbon nanotubes (SWCNTs) with covalently attached molecules offer a promising solution. Their SPE can be easily tuned via modifications of the SWCNT's diameter, chirality, and bonded molecules, enabling emission across near-IR to telecom wavelengths at ambient conditions. However, to fully realize the potential of SWCNTs and unlock their quantum capabilities, a deeper understanding of how structural defects from molecular adducts affect their emission and competing photoexcited processes is essential. To address this gap in our knowledge, this project combined quantum chemistry calculations with data-driven methods of cheminformatics (QSAR) and machine learning (ML). The developed computational approaches have provided several design strategies for covalent functionalization of SWCNTs to improve their optical response. The collaboration with Los Alamos National Lab (LANL) enabled direct comparison of computational and experimental data, facilitating method validation. This partnership was enhanced through access to LANL's Center for Integrated Nanotechnologies (CINT) utilizing User Facility Program and summer internships, which provided three NDSU graduate students with hands-on experience at LANL. The outcomes of this project included (1) Advancing the current stage of computational methods in accurate modeling of non-adiabatic spin-dependent photoexcited dynamics and its applicability to nanosystems consisting of thousands of atoms, realized as open-access codes linked to existing DFT-based software; (2) Establishing the relationship between the structure of adducts and SWCNTs and intrinsic excitonic and spin properties of defect states for guiding novel synthetic strategies and experimental probes of chemically functionalized SWCNTs as near-IR emitting materials; (3) Generating virtual libraries of hypothetical functionalized SWCNTs for virtual screening of their chemical structures and optical properties, leveraging new functionalities of SWCNTs; (4) Offering a unique experience for NDSU graduate students that prepared them for future scientific careers related to materials modeling and big data processing. These results were summarized in 12 published journal papers and 3 recently submitted papers. One of a key finding is that the position of defect sites on the SWCNT surface primarily drives the emission redshift (up to 100 meV), while the polarity of the defect-inducing molecules has a much smaller effect (~10 meV). However, the electron-donating or withdrawing properties of a molecule influence selecting reactivity of defect sites. These insights important for optimizing synthetic protocols for desired emissions in SWCNTs. We also revealed that the interaction between two defects at various positions on the SWCNT enhances the redshift and optical activity of states, favoring strong near-IR emission. This suggests that manipulations in defect concentrations is a promising strategy for controlling efficient emission. Mostly important, the defect position was found controllable by the spin states of photoexcited intermediates: Excited aromatic molecules form ortho defects with SWCNTs at their singlet states in the presence of oxygen, while oxygen-free conditions favor para defects via the triplet-state mechanism. Additionally, a heat-activated [2+2] cycloaddition reaction facilitates divalent defect formation with fewer bonding positions that narrows emission bands. These groundbreaking findings have been experimentally validated and significantly advance our understanding of defect chemistry in SWCNTs. Using a novel encoding technique and 3D-MoRSE descriptors, we developed highly accurate ML/QSAR models to predict both the 3D structure and optical properties of SWCNTs with chemical defects. This model enabled the creation of a virtual library of 125,556 structures, providing new insights into the relationship between SWCNT-defect structure and emission.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2025

Sharp spectroscopic fingerprints of disorder in an incompressible magnetic state

Disorder significantly impacts the electronic properties of conducting quantum materials by inducing electron localization and thus altering the local density of states and electric transport. In insulating quantum magnetic materials, the effects of disorder are less understood and can drastically impact fluctuating spin states like quantum spin liquids. In the absence of transport tools, disorder is typically characterized using chemical methods or by semi-classical modeling of spin dynamics. This requires high magnetic fields that may not always be accessible. Here, we show that magnetization plateaus—incompressible states found in many quantum magnets—provide an exquisite platform to uncover small amounts of disorder, regardless of the origin of the plateau. Using optical magneto-spectroscopy on the Ising-Heisenberg triangular-lattice antiferromagnet K 2 Co(SeO 3 ) 2 exhibiting a 1/3 magnetization plateau, we identify sharp spectroscopic lines, the fine structure of which serves as a hallmark signature of disorder. Through analytical and numerical modeling, we show that these fingerprints not only enable us to quantify minute amounts of disorder but also reveal its nature—as dilute vacancies. Remarkably, this model explains all details of the thermomagnetic response of our system, including the existence of multiple plateaus. Our findings provide a new approach to identifying disorder in quantum magnets.

Infrared spectroscopy↗
DOE OSTI2021

Quantum Machine-Learning for Eigenstate Filtration in Two-Dimensional Materials

Quantum machine-learning algorithms have emerged to be a promising alternative to their classical counterparts as they leverage the power of quantum computers. Such algorithms have been developed to solve problems like electronic structure calculations of molecular systems and spin models in magnetic systems. However, the discussion in all these recipes focuses specifically on targeting the ground state. Herein we demonstrate a quantum algorithm that can filter any energy eigenstate of the system based on either symmetry properties or a predefined choice of the user. The workhorse of our technique is a shallow neural network encoding the desired state of the system with the amplitude computed by sampling the Gibbs–Boltzmann distribution using a quantum circuit and the phase information obtained classically from the nonlinear activation of a separate set of neurons. We show that the resource requirements of our algorithm are strictly quadratic. To demonstrate its efficacy, we use state filtration in monolayer transition metal dichalcogenides which are hitherto unexplored in any flavor of quantum simulations. We implement our algorithm not only on quantum simulators but also on actual IBM-Q quantum devices and show good agreement with the results procured from conventional electronic structure calculations. We thus expect our protocol to provide a new alternative in exploring the band structures of exquisite materials to usual electronic structure methods or machine-learning techniques that are implementable solely on a classical computer.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Large classes of quantum scarred Hamiltonians from matrix product states

Motivated by the existence of exact many-body quantum scars in the Affleck-Kennedy-Lieb-Tasaki (AKLT) chain, in this work we explore the connection between matrix product state (MPS) wave functions and many-body quantum scarred Hamiltonians. We provide a method to systematically search for and construct parent Hamiltonians with towers of exact eigenstates composed of quasiparticles on top of an MPS wave function. These exact eigenstates have low entanglement in spite of being in the middle of the spectrum, thus violating the strong eigenstate thermalization hypothesis. Using our approach, we recover the AKLT chain starting from the MPS of its ground state, and we derive the most general nearest-neighbor Hamiltonian that shares the AKLT quasiparticle tower of exact eigenstates. We further apply this formalism to other simple MPS wave functions, and derive families of Hamiltonians that exhibit AKLT-like quantum scars. As a consequence, we also construct a scar-preserving deformation that connects the AKLT chain to the integrable spin-1 pure biquadratic model. Finally, we also derive other families of Hamiltonians that exhibit types of exact quantum scars, including a $\textit{U}$(1)-invariant perturbed Potts model.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Edge Reconstruction in a Quantum Spin Hall Insulator

We study interaction-driven edge reconstruction in a quantum spin Hall insulator described by the Bernevig-Hughes-Zhang model with Kanamori-Hubbard interactions using the real-space density matrix renormalization group method in both the grand-canonical and canonical ensembles. For a two-dimensional cylinder with a smooth edge, we identify discrete particle-number transitions that lead to a spin-polarized edge state stabilized by an emergent ferromagnetic exchange interaction. The reconstruction is orbital-selective, occurring predominantly in the 𝑠-orbital channel. Our results reveal a microscopic mechanism for emergent fluctuating moments at the edge that could compromise the topological protection of helical edge states by time-reversal symmetry.

Soni, Rahul [ORNL] (ORCID:0000000317714299)↗
DOE OSTI2021

Dimerization and spin decoupling in a two-leg Heisenberg ladder with frustrated trimer rungs

We study the antiferromagnetic spin-half Heisenberg ladder in the presence of an additional frustrating rung spin which is motivated and relevant also for the description of real two-dimensional materials such as the two-dimensional trimer magnet Ba 4 Ir 3 O 10 . We study the zero-temperature phase diagram, where we combine numerical and analytical methods into an overall consistent description. All numerical simulations are also accompanied by studies of the dynamical spin structure factor obtained via the density matrix renormalization group. Overall, we find in the regime of strong rung coupling a gapped dimerized phase related to competing symmetry sectors in Hilbert space that ultimately results in frustration-driven spin-Peierls transition. In the weak rung-coupling regime, the system is uniform, yet shows a gapped spinon continuum together with a sharp coherent low-energy branch which renders the system critical overall. In either case, the additional rung spin quickly get sidelined and nearly decouple in the regime when their bare coupling to the ladder is weakened

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Nature of quantum spin liquids of the S = 1 2 Heisenberg antiferromagnet on the triangular lattice: A parallel DMRG study

Here we study the ground-state properties of the quantum spin liquid (QSL) phases of the spin-1/2 antiferromagnetic Heisenberg model on the triangular lattice with nearest- (J 1 ), next-nearest- (J 2 ), and third-neighbor (J 3 ) interactions by using density-matrix renormalization group (DMRG) method. By combining parallel DMRG with SU(2) spin rotational symmetry, we are able to obtain accurate results on large cylinders with length up to L x =48 and circumference L y =6–12. Our results suggest that the QSL phase of the J 1 -J 2 Heisenberg model is gapped which is characterized by the absence of gapless mode, short-range spin-spin and dimer-dimer correlations. In the presence of J 3 interaction, we find that a new critical QSL with a single gapless mode emerges. While both spin-spin and scalar chiral-chiral correlations are short-ranged, dimer-dimer correlations are quasi-long-ranged which decays as a power-law at long distances.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Adiabatic quantum imaginary time evolution

We introduce an adiabatic state preparation protocol which implements quantum imaginary time evolution under the Hamiltonian of the system. Unlike the original quantum imaginary time evolution algorithm, adiabatic quantum imaginary time evolution does not require quantum state tomography during its runtime and, unlike standard adiabatic state preparation, the final Hamiltonian is not the system Hamiltonian. Instead, the algorithm obtains the adiabatic Hamiltonian by integrating a classical differential equation that ensures that one follows the imaginary time evolution state trajectory. We introduce some heuristics that allow this protocol to be implemented on quantum architectures with limited resources. We explore the performance of this algorithm via classical simulations in a one-dimensional spin model and highlight essential features that determine its cost, performance, and implementability for longer times, and compare to the original quantum imaginary time evolution for ground-state preparation. More generally, our algorithm expands the range of states accessible to adiabatic state preparation methods beyond those that are expressed as ground states of simple explicit Hamiltonians. Published by the American Physical Society 2024

Hejazi, Kasra (ORCID:000000032349478X)↗
DOE OSTI2022

Bimolecular Chemistry in the Ultracold Regime

Advances in atomic, molecular, and optical physics techniques allowed the cooling of simple molecules down to the ultracold regime ([Formula: see text]1 mK) and opened opportunities to study chemical reactions with unprecedented levels of control. This review covers recent developments in studying bimolecular chemistry at ultralow temperatures. We begin with a brief overview of methods for producing, manipulating, and detecting ultracold molecules. We then survey experimental works that exploit the controllability of ultracold molecules to probe and modify their long-range interactions. Further combining the use of physical chemistry techniques such as mass spectrometry and ion imaging significantly improved the detection of ultracold reactions and enabled explorations of their dynamics in the short range. We discuss a series of studies on the reaction KRb + KRb → K 2 + Rb 2 initiated below 1 μK, including the direct observation of a long-lived complex, the demonstration of product rotational state control via conserved nuclear spins, and a test of the statistical model using the complete quantum state distribution of the products.

Chemistry↗
DOE OSTI2023

Spin-singlet topological superconductivity in the attractive Rashba-Hubbard model

Fully gapped, spin-singlet superconductors with antisymmetric spin-orbit coupling in a Zeeman magnetic field provide a promising route to realize superconducting states with non-Abelian topological order and therefore fault-tolerant quantum computation. Here we use a quantum Monte Carlo dynamical cluster approximation to study the superconducting properties of a doped two-dimensional attractive Hubbard model with Rashba spin-orbit coupling in a Zeeman magnetic field. We generally find that the Rashba coupling has a beneficial effect towards s-wave superconductivity. In the presence of a finite Zeeman field, when superconductivity is suppressed by Pauli pair breaking, the Rashba coupling counteracts the spin imbalance created by the Zeeman field by mixing the spins, and thus restores superconductivity at finite temperatures. Further, we show that this favorable effect of the spin-orbit coupling is traced to a spin-flip driven enhancement of the amplitude for the propagation of a pair of electrons in time-reversed states. Moreover, by inspecting the Fermi surface of the interacting model, we show that for sufficiently large Rashba coupling and Zeeman field, the superconducting state is expected to be topologically nontrivial.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗