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At least 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Enhancing the Optically Detected Magnetic Resonance Signal of Organic Molecular Qubits

In quantum information science and sensing, electron spins are often purified into a specific polarization through an optical-spin interface, a process known as optically detected magnetic resonance (ODMR). Diamond-NV centers and transition metals are both excellent platforms for these so-called color centers, while metal-free molecular analogues are also gaining popularity for their extended polarization lifetimes, milder environmental impacts, and reduced costs. In our earlier attempt at designing such organic high-spin π-diradicals, we proposed to spin-polarize by shelving triplet M S = ±1 populations as singlets. This was recently verified by experiments albeit with low ODMR contrasts of <1% at temperatures above 5 K. In this work, we propose to improve the ODMR signal by moving singlet populations back into the triplet M S = 0 sublevel, designing a true carbon-based molecular analogue to the NV center. Our proposal is based upon transition-orbital and group-theoretical analyses of beyond-nearest-neighbor spin–orbit couplings, which are further confirmed by ab initio calculations of a realistic trityl-based radical dimer. Microkinetic analyses point toward high ODMR contrasts of around 30% under experimentally feasible conditions, a stark improvement from previous works. Finally, in our quest toward ground-state optically addressable molecular spin qubits, we exemplify how our symmetry-based design avoids Zeeman-induced singlet–triplet mixings, setting the scene for realizing electron spin qubit gates.

Group theory↗
DOE OSTI2026

Atomic-Scale Characterization and Electronic Properties of Gold-Capped Niobium Films for Superconducting Qubits

Niobium thin films are central to superconducting qubits, but their complex native oxides contribute significantly to microwave losses. A promising mitigation strategy is to suppress oxide formation using engineered thin-film encapsulation layers. Recent experiments have shown that ∼10 nm metallic overlayers on Nb capacitor films can improve the energy relaxation time T1 of transmon qubits. Here, we present a comparative study of Au-capped Nb films fabricated in situ by molecular beam epitaxy and ex situ by sequential deposition benchmarked against bare Nb films. Using complementary structural, chemical, and spectroscopic techniques, we correlate the interface quality with superconducting electronic properties of the Au surface. Low-temperature scanning tunneling spectroscopy (STS) provides spatially resolved quasiparticle density-of-states maps. While both Au-capped Nb samples exhibit large areas with uniform, fully gapped density of states, clear differences emerge between the two interfaces. Compared to in situ Nb-Au, ex situ Nb-Au exhibits a reduced induced superconducting gap, broadened coherence peak, and localized in-gap states, consistent with a residual NbxOy layer at the interface. Supported by complementary structural and chemical analyses, these findings demonstrate that STS directly links nanoscale superconducting properties to interface preparation, highlighting the importance of controlled in situ encapsulation for minimizing dissipation and improving quantum coherence.

Makita, Junki [MIT; Temple U.] (ORCID:000000026889↗
DOE OSTI2026

Oxygen Distribution and Segregation at Grain Boundaries in Nb and Ta-Encapsulated Nb Thin Films for Superconducting Qubits

We report on atomic-scale analyses of oxygen distribution and segregation at grain boundaries (GBs) of Nb and Ta-encapsulated Nb (Ta/Nb) thin films for superconducting qubits using atom probe tomography (APT) and transmission electron microscopy (TEM). We observe oxygen segregation at grain boundaries (GBs) relative to the oxygen concentration within the grains for both Nb and Ta-capped Nb thin films and find that a higher oxygen concentration in the interior of Nb grains leads to greater oxygen segregation levels at GBs. This finding reveals that the formation of a local equilibrium of oxygen concentration between GBs and grain interiors of Nb is the primary driving force of the oxygen segregation behaviors in Nb and Ta-capped Nb. The enrichment factors (CGB/Cgrain) for oxygen segregation at GBs in Nb and Ta-capped Nb range from 2.4 ± 0.3 to 2.7 ± 0.4. The current results also highlight that controlling oxygen impurities in Nb during film deposition and fabrication processing is important to concomitantly reducing the level of oxygen segregation at GBs in Nb. Finally, we find that increases in the oxygen concentration in both Nb grains and GBs correlate with a suppression in the critical temperature for superconductivity (Tc). Together, our comparative chemical and charge transport property analyses provide atomic-scale insights into a potential mechanism, contributing to the decoherence in superconducting qubits.

Lee, Jaeyel [Fermilab] (ORCID:0000000185429612)↗
DOE OSTI2023

Increased Crystal Field Drives Intermediate Coupling and Minimizes Decoherence in Tetravalent Praseodymium Qubits

Crystal field (CF) control of rare-earth (RE) ions has been employed to minimize decoherence in qubits and to enhance the effective barrier of single-molecule magnets. The CF approach has been focused on the effects of symmetry on dynamic magnetic properties. Herein, the magnitude of the CF is increased via control of the RE oxidation state. The enhanced 4f metal-ligand covalency in Pr 4+ gives rise to CF energy scales that compete with the spin-orbit coupling of Pr 4+ and thereby shifts the paradigm from the ionic ζ SOC >> V CF limit, used to describe trivalent RE-ion, to an intermediate coupling (IC) regime. We examine Pr 4+ -doped perovskite oxide lattices (BaSnO 3 and BaZrO 3 ). These systems are defined by IC which quenches orbital angular momentum. Therefore, the single-ion spin-orbit coupled states in Pr 4+ can be chemically tuned. We demonstrate a relatively large hyperfine interaction of A iso = 1800 MHz for Pr 4+ , coherent manipulation of the spin with Q M = 2Ω R $T$ m reaching up to ~400 for 0.1Pr:BSO at $T$ = 5 K, and significant improvement of the temperature at which $T$ m is limited by $T$ 1 ($T$* = 60 K) compared to other RE ion qubits.

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

Alternant Hydrocarbon Diradicals as Optically Addressable Molecular Qubits

High-spin molecules allow for bottom-up qubit design and are promising platforms for magnetic sensing and quantum information science. Optical addressability of molecular electron spins has also been proposed in first-row transition-metal complexes via optically detected magnetic resonance (ODMR) mechanisms analogous to the diamond-nitrogen-vacancy color center. However, significantly less progress has been made on the front of metal-free molecules, which can deliver lower costs and milder environmental impacts. At present, most luminescent open-shell organic molecules are π-diradicals, but such systems often suffer from poor ground-state open-shell characters necessary to realize a stable ground-state molecular qubit. In this work, we use alternancy symmetry to selectively minimize radical–radical interactions in the ground state, generating π-systems with high diradical characters. We call them m-dimers, referencing the need to covalently link two benzylic radicals at their meta carbon atoms for the desired symmetry. Through a detailed electronic structure analysis, we find that the excited states of alternant hydrocarbon m-diradicals contain important symmetries that can be used to construct ODMR mechanisms leading to ground-state spin polarization. Furthermore, the molecular parameters are set in the context of a tris(2,4,6-trichlorophenyl)methyl (TTM) radical dimer covalently tethered at the meta position, demonstrating the feasibility of alternant m-diradicals as molecular color centers.

Chemistry↗
DOE OSTI2025

Molecular Engineering of Emissive Molecular Qubits Based on Spin-Correlated Radical Pairs

Spin chemistry of photogenerated spin-correlated radical pairs (SCRPs) offers a practical approach to control chemical reactions and molecular emissions by using weak magnetic fields. This capability to harness magnetic field effects (MFEs) paves the way for developing SCRPs-based molecular qubits. Here, in this work, we introduce a new series of donor–chiral bridge–acceptor (D–χ–A) molecules that demonstrate significant MFEs on fluorescence intensity and lifetime in solution at room temperature—critical for quantum sensing. By precisely tuning the donor site through torsional locking, distance extension, and planarization, we achieved remarkable control over key quantum properties, including field-response range and line width. In the most responsive systems, emission lifetimes increased by over 200%, and the total emission intensity was modulated by up to 30%. This level of tunability shows the power of synthetic spin chemistry. The rational design principle of optically addressable SCRP-based molecular systems, presented in this work, represents a major leap toward functional synthetic molecular qubits, advancing the field of molecular quantum technologies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Stabilization of point-defect spin qubits by quantum wells

Defect-based quantum systems in wide bandgap semiconductors are strong candidates for scalable quantum-information technologies. However, these systems are often complicated by charge-state instabilities and interference by phonons, which can diminish spin-initialization fidelities and limit room-temperature operation. Here, we identify a pathway around these drawbacks by showing that an engineered quantum well can stabilize the charge state of a qubit. Using density-functional theory and experimental synchrotron X-ray diffraction studies, we construct a model for previously unattributed point defect centers in silicon carbide as a near-stacking fault axial divacancy and show how this model explains these defects' robustness against photoionization and room temperature stability. These results provide a materials-based solution to the optical instability of color centers in semiconductors, paving the way for the development of robust single-photon sources and spin qubits.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Intrinsic and induced quantum quenches for enhancing qubit-based quantum noise spectroscopy

Quantum sensing protocols that exploit the dephasing of a probe qubit are powerful and ubiquitous methods for interrogating an unknown environment. They have a variety of applications, ranging from noise mitigation in quantum processors, to the study of correlated electron states. Here, we discuss a simple strategy for enhancing these methods, based on the fact that they often give rise to an inadvertent quench of the probed system: there is an effective sudden change in the environmental Hamiltonian at the start of the sensing protocol. These quenches are extremely sensitive to the initial environmental state, and lead to observable changes in the sensor qubit evolution. We show how these new features give access to environmental response properties. This enables methods for direct measurement of bath temperature, and for detecting non-thermal equilibrium states. We also discuss how to deliberately control and modulate this quench physics, which enables reconstruction of the bath spectral function. Extensions to non-Gaussian quantum baths are also discussed, as is the application of our ideas to a range of sensing platforms (e.g., nitrogen-vacancy (NV) centers in diamond, semiconductor quantum dots, and superconducting circuits).

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

SiGe quantum wells with oscillating Ge concentrations for quantum dot qubits

Large-scale arrays of quantum-dot spin qubits in Si/SiGe quantum wells require large or tunable energy splittings of the valley states associated with degenerate conduction band minima. Existing proposals to deterministically enhance the valley splitting rely on sharp interfaces or modifications in the quantum well barriers that can be difficult to grow. Here, we propose and demonstrate a new heterostructure, the “Wiggle Well”, whose key feature is Ge concentration oscillations inside the quantum well. Experimentally, we show that placing Ge in the quantum well does not significantly impact our ability to form and manipulate single-electron quantum dots. We further observe large and widely tunable valley splittings, from 54 to 239 μ eV. Tight-binding calculations, and the tunability of the valley splitting, indicate that these results can mainly be attributed to random concentration fluctuations that are amplified by the presence of Ge alloy in the heterostructure, as opposed to a deterministic enhancement due to the concentration oscillations. Quantitative predictions for several other heterostructures point to the Wiggle Well as a robust method for reliably enhancing the valley splitting in future qubit devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Overlapping qubits from non-isometric maps and de Sitter tensor networks

The emergence of a local effective theory from a more fundamental theory of quantum gravity with seemingly fewer degrees of freedom is a major puzzle of theoretical physics. A recent approach to this problem is to consider general features of the Hilbert space maps relating these theories. In this work, we construct approximately local observables, or overlapping qubits, from such non-isometric maps. We show that local processes in effective theories can be spoofed with a quantum system with fewer degrees of freedom, with deviations from actual locality identifiable as features of quantum gravity. For a concrete example, we construct two tensor network models of de Sitter space-time, demonstrating how exponential expansion and local physics can be spoofed for a long period before breaking down. Our results highlight the connection between overlapping qubits, Hilbert space dimension verification, degree-of-freedom counting in black holes, holography, and approximate locality in quantum gravity.

Quantum information↗
DOE OSTI2020

Electrical control of coherent spin rotation of a single-spin qubit

Nitrogen vacancy (NV) centers, optically active atomic defects in diamond, have attracted tremendous interest for quantum sensing, network, and computing applications due to their excellent quantum coherence and remarkable versatility in a real, ambient environment. One of the critical challenges to develop NV-based quantum operation platforms results from the difficulty in locally addressing the quantum spin states of individual NV spins in a scalable, energy-efficient manner. Here, we report electrical control of the coherent spin rotation rate of a single-spin qubit in NV-magnet based hybrid quantum systems. By utilizing electrically generated spin currents, we are able to achieve efficient tuning of magnetic damping and the amplitude of the dipole fields generated by a micrometer-sized resonant magnet, enabling electrical control of the Rabi oscillation frequency of NV spins. Our results highlight the potential of NV centers in designing functional hybrid solid-state systems for next-generation quantum-information technologies. The demonstrated coupling between the NV centers and the propagating spin waves harbored by a magnetic insulator further points to the possibility to establish macroscale entanglement between distant spin qubits.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Quantum computation of frequency-domain molecular response properties using a three-qubit iToffoli gate

The quantum computation of molecular response properties on near-term quantum hardware is a topic of substantial interest. Computing these properties directly in the frequency domain is desirable, but the circuits require large depth if the typical hardware gate set consisting of single- and two-qubit gates is used. While high-fidelity multipartite gates have been reported recently, their integration into quantum simulation and the demonstration of improved accuracy of the observable properties remains to be shown. Here, we report the application of a high-fidelity multipartite gate, the iToffoli gate, to the computation of frequency-domain response properties of diatomic molecules. The iToffoli gate enables a ~50% reduction in circuit depth and ~40% reduction in circuit execution time compared to the traditional gate set. We show that the molecular properties obtained with the iToffoli gate exhibit comparable or better agreement with theory than those obtained with the native CZ gates. Our work is among the first demonstrations of the practical usage of a native multi-qubit gate in quantum simulation, with diverse potential applications to near-term quantum computation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Characterizing quantum circuits with qubit functional configurations

Abstract We develop a systematic framework for characterizing all quantum circuits with qubit functional configurations. The qubit functional configuration is a mathematical structure that can classify the properties and behaviors of quantum circuits collectively. Major benefits of classifying quantum circuits in this way include: 1. All quantum circuits can be classified into corresponding types; 2. Each type characterizes important properties (such as circuit complexity) of the quantum circuits belonging to it; 3. Each type contains a huge collection of possible quantum circuits allowing systematic investigation of their common properties. We demonstrate the theory’s application to analyzing the hardware-efficient ansatzes of variational quantum algorithms. For potential applications, the functional configuration theory may allow systematic understanding and development of quantum algorithms based on their functional configuration types.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Light-induced electron spin qubit coherences in the purple bacteria reaction center protein

Photosynthetic reaction center proteins (RCs) provide ideal model systems for studying quantum entanglement between multiple spins, a quantum mechanical phenomenon wherein the properties of the entangled particles become inherently correlated. Following light-generated sequential electron transfer, RCs generate spin-correlated radical pairs (SCRPs), also referred to as entangled spin qubit (radical) pairs (SQPs). Understanding and controlling coherence mechanisms in SCRP/SQPs is important for realizing practical uses of electron spin qubits in quantum sensing applications. The bacterial RC (bRC) provides an experimental system for exploring quantum effects in the SCRP P 865 + Q A − , where P 865 , a special pair of bacteriochlorophylls, is the primary donor, and Q A is the primary quinone acceptor. In this study, we focus on understanding how local molecular environments and isotopic substitution, particularly deuteration, influence spin coherence times (T M ). Using high-frequency electron paramagnetic resonance (EPR) spectroscopy, we observed that the local environment surrounding P 865 and Q A plays a significant role in determining T M . Our findings show that while deuteration led to a modest increase in T M , particularly at low temperatures, but the effect was substantially smaller than predicted by classical nuclear spin diffusion alone. This result is in contrast to our previous study of the photosystem I (PSI) RC, where no increase in T M was observed upon deuteration. Theoretical modeling identified several methyl groups at key distances from the spin centers of both bRC and PSI, and methyl group tunneling at low temperatures has been previously suggested as a mechanism for enhanced spin decoherence. Additionally, our study revealed a strong dependence of spin coherence on the orientation of the external magnetic field, highlighting the influence of the protein microenvironment on spin dynamics. In conclusion, these results offer new insights for optimizing coherence times in quantum system design for quantum information science and sensing applications.

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

Measurements of a quantum bulk acoustic resonator using a superconducting qubit

Phonon modes at microwave frequencies can be cooled to their quantum ground state using conventional cryogenic refrigeration, providing a convenient way to study and manipulate quantum states at the single phonon level. Phonons are of particular interest because mechanical deformations can mediate interactions with a wide range of different quantum systems, including solid-state defects, superconducting qubits, and optical photons when using optomechanically active constructs. Phonons, thus, hold promise for quantum-focused applications as diverse as sensing, information processing, and communication. Here, we describe a piezoelectric quantum bulk acoustic resonator (QBAR) with a 4.88 GHz resonant frequency, which, at cryogenic temperatures, displays large electromechanical coupling strength combined with a high intrinsic mechanical quality factor, Q i ≈ 4.3 × 10 4 . Using a recently developed flip-chip technique, we couple this QBAR resonator to a superconducting qubit on a separate die and demonstrate the quantum control of the mechanics in the coupled system. Furthermore, this approach promises a facile and flexible experimental approach to quantum acoustics and hybrid quantum systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Terahertz near-field imaging of sidewall-induced losses in superconducting qubits

Correlating superconducting qubit performance with advanced materials analysis is a key strategy for improving coherence. Existing diagnostics for key properties, such as dielectric loss, structural discontinuity, and interface heterogeneity, often rely on destructive electron microscopy or low-throughput millikelvin measurements. Here, in this study, we demonstrate noninvasive terahertz (THz) nano-imaging/spectroscopy of encapsulated niobium transmon qubits as a high-throughput proxy for performance evaluation. We identify large variations in sidewall near-field signals, implicating sidewall loss and discontinuity as major coherence limiters, and also use THz hyperspectral line scans to probe dielectric responses and field participation at Al junction interfaces.

Kim, Richard H. J. [Ames Laboratory (AMES), Ames, ↗