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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Coherent Control over Nuclear Hyperpolarization Using an Optically Initializable Chromophore-Radical System

Chromophore radicals (CR) are emerging as important components for molecular quantum information science (QIS), especially in the context of quantum sensing. Here, we demonstrate that the optically hyperpolarized electrons in a 1,6,7,12-tetrakis(4-tert-butylphenoxy)-perylene-3,4,9,10-bis(dicarboximide) (tpPDI) covalently linked to a partially deuterated 1,3-bis(diphenylene)-d 16 -2-phenylallyl radical (BDPA-d 16 ) can be coherently manipulated via pulsed dynamic nuclear polarization (DNP) methods to transfer polarization to nuclear spins and back. Under light illumination at 85 K, electron hyperpolarization in BDPA is enhanced 2.1- to 2.4-fold over thermal polarization and lasts for more than 100 ms. By applying nuclear orientation via electron spin-locking (NOVEL) DNP, this optically amplified electron hyperpolarization was successfully transferred to a 1 H nuclear spin within the CR system and efficiently returned to the electron spin for readout via reverse-NOVEL. The NOVEL transfer efficiency of 65% amounts to a 688-fold nuclear spin hyperpolarization of the target nuclear spin, considering the 2.1-fold electron spin hyperpolarization. This reversible coherent manipulation of hyperpolarization transfer highlights the utility of CR systems to initialize and read out nuclear spin states in a disordered matrix at moderate cryogenic temperatures. Coupled with CRs’ environmental compatibility, tunability, and precise state initialization, these results highlight the promising role of nuclear spins in CRs for QIS applications, including quantum sensing and memory.

charge transfer↗
DOE OSTI2023

Excited-State Dynamics during Primary C–I Homolysis in Acetyl Iodide Revealed by Ultrafast Core-Level Spectroscopy

In typical carbonyl-containing molecules, bond dissociation events follow initial excitation to $nπ_{C=O}$$^*$ states. However, in acetyl iodide, the iodine atom gives rise to electronic states with mixed $nπ_{C=O}$$^*$ and $nπ_{C–I}$$^*$ character, leading to complex excited-state dynamics, ultimately resulting in dissociation. Using ultrafast extreme ultraviolet (XUV) transient absorption spectroscopy and quantum chemical calculations, we present an investigation of the primary photodissociation dynamics of acetyl iodide via time-resolved spectroscopy of core-to-valence transitions of the I atom after 266 nm excitation. The probed I 4d-to-valence transitions show features that evolve on sub-100-fs time scales, reporting on excited-state wavepacket evolution during dissociation. These features subsequently evolve to yield spectral signatures corresponding to free iodine atoms in their spin–orbit ground and excited states with a branching ratio of 1.1:1 following dissociation of the C–I bond. Calculations of the valence excitation spectrum via equation-of-motion coupled cluster with single and double substitutions (EOM-CCSD) show that initial excited states are of spin-mixed character. From the initially pumped spin-mixed state, we use a combination of time-dependent density functional theory (TDDFT)-driven nonadiabatic ab initio molecular dynamics and EOM-CCSD calculations of the N$_{4,5}$ edge to reveal a sharp inflection point in the transient XUV signal that corresponds to rapid C–I homolysis. Here, by examining the molecular orbitals involved in the core-level excitations at and around this inflection point, we are able to piece together a detailed picture of C–I bond photolysis in which d → σ* transitions give way to d → p excitations as the bond dissociates. We also report theoretical predictions of short-lived, weak 4d → 5d transitions in acetyl iodide, validated by weak bleaching in the experimental transient XUV spectra. This joint experimental–theoretical effort has thus unraveled the detailed electronic structure and dynamics of a strongly spin–orbit coupled system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Exchange controlled triplet fusion in metal–organic frameworks

Abstract Triplet-fusion-based photon upconversion holds promise for a wide range of applications, from photovoltaics to bioimaging. The efficiency of triplet fusion, however, is fundamentally limited in conventional molecular and polymeric systems by its spin dependence. Here, we show that the inherent tailorability of metal–organic frameworks (MOFs), combined with their highly porous but ordered structure, minimizes intertriplet exchange coupling and engineers effective spin mixing between singlet and quintet triplet–triplet pair states. We demonstrate singlet–quintet coupling in a pyrene-based MOF, NU-1000. An anomalous magnetic field effect is observed from NU-1000 corresponding to an induced resonance between singlet and quintet states that yields an increased fusion rate at room temperature under a relatively low applied magnetic field of 0.14 T. Our results suggest that MOFs offer particular promise for engineering the spin dynamics of multiexcitonic processes and improving their upconversion performance.

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

Pseudospin-triplet pairing in iron-chalcogenide superconductors

Abstract Understanding the pairing symmetry is a crucial theoretical aspect in the study of unconventional superconductivity for interpreting experimental results. Here we study superconductivity of electron systems with both spin and pseudospin-1/2 degrees of freedom. By solving linearized gap equations, we derive a weak coupling criterion for the even-parity spin-singlet pseudospin-triplet pairing. It can generally mix with the on-site s -wave pairing since both of them belong to the same symmetry representation ( A 1 g ) and their mixture could naturally give rise to anisotropic intra-band pairing gap functions with or without nodes. This may directly explain why some of the iron-chalcogenide superconductors are fully gapped (e.g. FeSe thin film) and some have nodes (e.g. LaFePO and LiFeP). We also find that the anisotropy of gap functions can be enhanced when the principal rotation symmetry is spontaneously broken in the normal state such as nematicity, and the energetic stabilization of pseudospin-triplet pairings indicates the coexistence of nematicity and superconductivity. This could be potentially applied to bulk FeSe, where gap anisotropy has been experimentally observed.

Physics↗
DOE OSTI2020

Spin-momentum entanglement in a Bose–Einstein condensate

Here, entanglement is at the core of quantum information processing and may prove essential for quantum speed-up. Inspired by both theoretical and experimental studies of spin-momentum coupling in systems of ultra-cold atoms, we investigate the entanglement between the spin and momentum degrees of freedom of an optically trapped BEC of 87 Rb atoms. We consider entanglement that arises due to the coupling of these degrees of freedom induced by Raman and radio-frequency fields and examine its dependence on the coupling parameters by evaluating von Neumann entropy as well as concurrence as measures of the entanglement attained. Our calculations reveal that under proper experimental conditions significant spin-momentum entanglement can be obtained, with von Neumann entropy of 80% of the maximum attainable value. Our analysis sheds some light on the prospects of using BECs for quantum information applications.

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

Cleavable magnetic materials from van der Waals layered transition metal halides and chalcogenides

The study of exfoliated 2D magnetic materials is a vibrant and rapidly progressing field and is impacting many areas of condensed matter research including fundamental magnetism, spintronics and optoelectronics, and topological spin and electronic systems. The availability of promising candidate materials has enabled much of the progress in this field. Here, I present my perspective on the development of cleavable magnetic materials with a focus on transition metal halides and chalcogenides and an emphasis on crystal structure and magnetic order. To give proper context for these discussions, brief and incomplete surveys of recent work are included, focusing on specific aspects that I find most useful for guiding work on emerging materials and motivating expansion into other compounds and material families. Several instances of structural changes that can differentiate behaviors of bulk and ultrathin specimens are noted. Probing and understanding potential structural differences present a challenge but also an opportunity for material and device development, if they can be predicted and controlled. It is clear that careful investigations of structure, layer stacking, and defects in materials, how they may relate to the crystal chemistry, and how they may be different in crystals and mono- or few-layer specimens provide invaluable context for understanding the behavior of van der Waals layered magnetic materials.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Experimental realization of linearly polarized x-ray detected ferromagnetic resonance

We present the first theoretical and experimental evidence of time-resolved dynamic x-ray magnetic linear dichroism (XMLD) measurements of GHz magnetic precessions driven by ferromagnetic resonance in both metallic and insulating thin films. Our findings show a dynamic XMLD in both ferromagnetic Ni 80 Fe 20 and ferrimagnetic Ni 0.65 Zn 0.35 Al 0.8 Fe 1.2 O 4 for different measurement geometries and linear polarizations. A detailed analysis of the observed signals reveals the importance of separating different harmonic components in the dynamic signal in order to identify the XMLD response without the influence of competing contributions. In particular, RF magnetic resonance elicits a large dynamic XMLD response at the fundamental frequency under experimental geometries with oblique x-ray polarization. The geometric range and experimental sensitivity can be improved by isolating the 2ω Fourier component of the dynamic response. These results illustrate the potential of dynamic XMLD and represent a milestone accomplishment toward the study of GHz spin dynamics in systems beyond ferromagnetic order.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Combining the synergistic control capabilities of modeling and experiments: Illustration of finding a minimum-time quantum objective

A common way to manipulate a quantum system, for example spins or artificial atoms, is to use properly tailored control pulses. In order to accomplish quantum information tasks before coherence is lost, it is crucial to implement the control in the shortest possible time. Here we report the near time-optimal preparation of a Bell state with fidelity higher than 99% in an NMR experiment, which is feasible by combining the synergistic capabilities of modeling and experiments operating in tandem. In this work, the pulses preparing the Bell state are found by experiments that are recursively assisted with a gradient-based optimization algorithm working with a model. Thus, we exploit the interplay between model-based numerical optimal design and experimental-based learning control. Utilizing the balanced synergism between the dual approaches, as dictated by the case specific capabilities of each approach, should have broad applications for accelerating the search for optimal quantum controls.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Investigation of octupole collectivity near the A = 72 shape-transitional point

Enhanced octupole collectivity is expected in the neutron-deficient Ge, Se and Kr isotopes with neutron number N ≈ 40 and has indeed been observed for 70,72 Ge. Shape coexistence and configuration mixing are, however, a notorious challenge for theoretical models trying to reliably predict octupole collectivity in this mass region, which is known to feature rapid shape changes with changing nucleon number and spin of the system. To further investigate the microscopic configurations causing the prolate-oblate-triaxial shape transition at A ≈ 72 and their influence on octupole collectivity, the rare isotopes 72 Se and 74,76 Kr were studied via inelastic proton scattering in inverse kinematics. While significantly enhanced octupole strength of ≈32 Weisskopf units (W.u.) was observed for 72 Se, only strengths of ≈15 W.u. were observed for 74,76 Kr. In combination with existing data, the new data clearly question a simple origin of enhanced octupole strengths around N = 40. Furthermore, the present work establishes two regions of distinct octupole strengths with a sudden strength increase around the A = 72 shape transitional point.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Dipolar spin-exchange and entanglement between molecules in an optical tweezer array

Ultracold polar molecules are promising candidate qubits for quantum computing and quantum simulations. Their long-lived molecular rotational states form robust qubits, and the long-range dipolar interaction between molecules provides quantum entanglement. In this work, we demonstrate dipolar spin-exchange interactions between single calcium monofluoride (CaF) molecules trapped in an optical tweezer array. We realized the spin- 1 2 quantum XY model by encoding an effective spin- 1 2 system into the rotational states of the molecules and used it to generate a Bell state through an iSWAP operation. Conditioned on the verified existence of molecules in both tweezers at the end of the measurement, we obtained a Bell state fidelity of 0.89(6). Using interleaved tweezer arrays, we demonstrate single-site molecular addressability.

Science & Technology - Other Topics↗
DOE OSTI2020

Materials science for quantum information science and technology

Quantum computing, sensing, and communications are emerging technologies that may circumvent known limitations of their existing traditional counterparts. While the promises of these technologies are currently narrow in scope, it is possible that they will broadly impact our lives by revolutionizing the capabilities of data centers and medical diagnostics, for example. At the heart of these technologies is the use of a quantum object to contain information, called a quantum bit or qubit. Current realizations of qubits exist in a broad variety of material systems, including individual spins in semiconductors or insulators, superconducting circuits, and trapped ions. Further advancement of qubits requires significant contributions from materials science in areas of materials selection, synthesis, fabrication, simulation and characterization. In this paper, we discuss some of the needs and opportunities for contributions to advance the fundamental understanding of materials used in quantum information applications.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Dimer description of the SU(4) antiferromagnet on the triangular lattice

In systems with many local degrees of freedom, high-symmetry points in the phase diagram can provide an important starting point for the investigation of their properties throughout the phase diagram. In systems with both spin and orbital (or valley) degrees of freedom such a starting point gives rise to SU(4)-symmetric models. Here we consider SU(4)-symmetric "spin" models, corresponding to Mott phases at half-filling, i.e. the six-dimensional representation of SU(4). This may be relevant to twisted multilayer graphene. In particular, we study the SU(4) antiferromagnetic "Heisenberg" model on the triangular lattice, both in the classical limit and in the quantum regime. Carrying out a numerical study using the density matrix renormalization group (DMRG), we argue that the ground state is non-magnetic. We then derive a dimer expansion of the SU(4) spin model. An exact diagonalization (ED) study of the effective dimer model suggests that the ground state breaks translation invariance, forming a valence bond solid (VBS) with a 12-site unit cell. Finally, we consider the effect of SU(4)-symmetry breaking interactions due to Hund's coupling, and argue for a possible phase transition between a VBS and a magnetically ordered state.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Diagnosing Barren Plateaus with Tools from Quantum Optimal Control

Variational Quantum Algorithms (VQAs) have received considerable attention due to their potential for achieving near-term quantum advantage. However, more work is needed to understand their scalability. One known scaling result for VQAs is barren plateaus, where certain circumstances lead to exponentially vanishing gradients. It is common folklore that problem-inspired ansatzes avoid barren plateaus, but in fact, very little is known about their gradient scaling. In this work we employ tools from quantum optimal control to develop a framework that can diagnose the presence or absence of barren plateaus for problem-inspired ansatzes. Such ansatzes include the Quantum Alternating Operator Ansatz (QAOA), the Hamiltonian Variational Ansatz (HVA), and others. With our framework, we prove that avoiding barren plateaus for these ansatzes is not always guaranteed. Specifically, we show that the gradient scaling of the VQA depends on the degree of controllability of the system, and hence can be diagnosed through the dynamical Lie algebra $\mathfrak{g}$ obtained from the generators of the ansatz. We analyze the existence of barren plateaus in QAOA and HVA ansatzes, and we highlight the role of the input state, as different initial states can lead to the presence or absence of barren plateaus. Taken together, our results provide a framework for trainability-aware ansatz design strategies that do not come at the cost of extra quantum resources. Moreover, we prove no-go results for obtaining ground states with variational ansatzes for controllable system such as spin glasses. Our work establishes a link between the existence of barren plateaus and the scaling of the dimension of $\mathfrak{g}$.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Estimates of Quantum Tunneling Effects for Hydrogen Diffusion in PuO 2

We detail the estimation of activation energies and quantum nuclear vibrational tunneling effects for hydrogen diffusion in PuO 2 based on Density Functional Theory calculations and a quantum double well approximation. We find that results are relatively insensitive to choice of exchange correlation functional. In addition, the representation of spin in the system and use of an extended Hubbard U correction has only a small effect on hydrogen point defect formation energies when the PuO 2 lattice is held fixed at the experimental density. We then compute approximate activation energies for transitions between hydrogen interstitial sites seeded by a semi-empirical quantum model and determine the quantum tunneling enhancement relative to classical kinetic rates. Our model indicates that diffusion rates in H/PuO 2 systems could be enhanced by more than one order of magnitude at ambient conditions and that these effects persist at high temperature. The method we propose here can be used as a fast screening tool for assessing possible quantum nuclear vibrational effects in any number of condensed phase materials and surfaces, where hydrogen hopping tends to follow well defined minimum energy pathways.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

GW190814: Gravitational Waves from the Coalescence of a 23 Solar Mass Black Hole with a 2.6 Solar Mass Compact Object

We report the observation of a compact binary coalescence involving a 22.2-24.3 M ⊙ black hole and a compact object with a mass of 2.50-2.67 M ⊙ (all measurements quoted at the 90% credible level). The gravitational-wave signal, GW190814, was observed during LIGO's and Virgo's third observing run on 2019 August 14 at 21:10:39 UTC and has a signal-to-noise ratio of 25 in the three-detector network. The source was localized to 18.5 deg 2 at a distance of 241 +41-41 Mpc; no electromagnetic counterpart has been confirmed to date. The source has the most unequal mass ratio yet measured with gravitational waves , 0.112+0.0090.008, , and its secondary component is either the lightest black hole or the heaviest neutron star ever discovered in a double compact-object system. The dimensionless spin of the primary black hole is tightly constrained to ≤0.07. Tests of general relativity reveal no measurable deviations from the theory, and its prediction of higher-multipole emission is confirmed at high confidence. We estimate a merger rate density of 1-23 Gpc -3 yr -1 for the new class of binary coalescence sources that GW190814 represents. Astrophysical models predict that binaries with mass ratios similar to this event can form through several channels, but are unlikely to have formed in globular clusters. However, the combination of mass ratio, component masses, and the inferred merger rate for this event challenges all current models of the formation and mass distribution of compact-object binaries.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Constraints on the Electromagnetic Counterpart of the Neutron-star–Black-hole Merger GW200115

We report the results of our follow-up campaign for the neutron-star—black-hole (NSBH) merger GW200115 detected during the O3 run of the Advanced LIGO and Advanced Virgo detectors. We obtained wide-field observations with the Deca-Degree Optical Transient Imager covering ~20% of the total probability area down to a limiting magnitude of w = 20.5 AB at ~23 hr after the merger. Our search for counterparts returns a single candidate (AT2020aeo), likely not associated with the merger. In total, only 25 sources of interest were identified by the community and later discarded as unrelated to the GW event. We compare our upper limits with the emission predicted by state-of-the-art kilonova simulations and disfavor high-mass ejecta (>0.1 M⊙), indicating that the spin of the system is not particularly high. By combining our optical limits with gamma-ray constraints from Swift and Fermi, we disfavor the presence of a standard short-duration burst for viewing angles ≲15° from the jet axis. Our conclusions are, however, limited by the large localization region of this GW event, and accurate prompt positions remain crucial to improving the efficiency of follow-up efforts.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Evaluating the Effectiveness of a Detection and Deterrent System in Reducing Golden Eagle Fatalities at Operational Wind Facilities

The Renewable Energy Wildlife Institute (REWI) was appointed as the prime awardee of DOE award number DE-EE0007883 to lead a team of scientists, wind developers, and technology manufacturers toward the overarching goal of evaluating the effectiveness of the current DTBird system in minimizing the risk of golden eagles (Aquila chrysaetos) and other large soaring raptors from approaching the rotor-swept zone (RSZ) of operating wind turbines. As part of this goal, the team set out to 1) quantify the expected reduction in collision risk for golden eagles from operation of the detection and deterrence modules in a manner that supports the approach used by the U.S. Fish and Wildlife Service (USFWS) to assess and credit facility operators for their efforts to minimize predicted collision fatalities and 2) provide information to help improve the technology to maximize its effectiveness. DTBird is an automated detection and audio deterrent system created by the Spanish company Liquen, designed to discourage birds from entering the RSZ of spinning wind turbines. The system uses cameras to automatically detect airborne targets of interest, records each such event in an online database, and triggers a warning signal (loud sound) if the tracked object has moved close to the turbine. If the object moves even closer to the RSZ, a more aggressive dissuasion signal is broadcast. To meet our objectives, the team conducted a two-year experiment at the Goodnoe Hills wind facility in Washington state, in which 14 turbines were outfitted with DTBird units. Daily, each DTBird-equipped turbine was randomly assigned to a control or treatment group. Treatment turbines operated with DTBird running as intended—broadcasting warning or deterrent signals when DTBird detected a target within range. On control turbines, no sound signals were broadcast if a moving target triggered the DTBird system. The team also flew unmanned aerial vehicles (UAVs) designed to coarsely mimic the general size, weight, and coloration of golden eagles in programmed flight transects across DTBird detection ranges to quantify DTBird’s ability to detect intended targets and to evaluate factors that influence the probability of detection and DTBird’s response distances. Additionally, the team evaluated the behavioral responses of in situ eagles exposed to spinning turbines alone (visual and sound influences) versus spinning turbines plus broadcasted DTBird audio deterrents, to estimate the effectiveness of deterrence by the DTBird system. The data and results from these investigations were combined with those from a pilot study conducted at the Manzana Wind Power Project in California to better evaluate DTBird’s effectiveness across different landscapes.

17 WIND ENERGY↗