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DOE OSTI2025

Quantum simulations of nuclear resonances with variational methods

Background: The many-body nature of nuclear physics problems poses significant computational challenges. These challenges become even more pronounced when studying the resonance states of nuclear systems, which are governed by the non-Hermitian Hamiltonian. Quantum computing, particularly for quantum many-body systems, offers a promising alternative, especially within the constraints of current noisy intermediate-scale quantum (NISQ) devices. Purpose: This work aims to simulate nuclear resonances using quantum algorithms by developing a variational framework compatible with non-Hermitian Hamiltonians and implementing it fully on a quantum simulator. Methods: We employ the complex scaling technique to extract resonance positions classically and adapt it for quantum simulations using a two-step algorithm. First, we transform the non-Hermitian Hamiltonian into a Hermitian form by using the energy variance as a cost function within a variational framework. Second, we perform 𝜃-trajectory calculations to determine optimal resonance positions in the complex energy plane. To address resource constraints on NISQ devices, we utilize Gray code (GC) encoding to reduce qubit requirements. Results: We first validate our approach using a schematic potential model that mimics a nuclear potential, successfully reproducing known resonance energies with high fidelity. We then extend the method to a more realistic 𝛼−𝛼 nuclear potential and compute the 𝐷- and 𝐺-wave resonance energies with a basis size of 𝑁=16, using only four qubits. The quantum simulation results closely match the classical values, demonstrating the feasibility of our approach. Conclusions: This study demonstrates, for the first time, that the complete 𝜃-trajectory method can be implemented on a quantum computer without relying on any classical input beyond the Hamiltonian. The results establish a scalable and efficient quantum framework for simulating resonance phenomena in nuclear systems. This work represents a significant step toward quantum simulations of open quantum systems and lays the foundation for future investigations into resonance structures in nuclear, atomic, and molecular physics.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2024

Resonant Metasurfaces with Van Der Waals Hyperbolic Nanoantennas and Extreme Light Confinement

This work reports on a metasurface based on optical nanoantennas made of van der Waals material hexagonal boron nitride. The optical nanoantenna made of hyperbolic material was shown to support strong localized resonant modes stemming from the propagating high-k waves in the hyperbolic material. An analytical approach was used to determine the mode profile and type of cuboid nanoantenna resonances. An electric quadrupolar mode was demonstrated to be associated with a resonant magnetic response of the nanoantenna, which resembles the induction of resonant magnetic modes in high-refractive-index nanoantennas. The analytical model accurately predicts the modes of cuboid nanoantennas due to the strong boundary reflections of the high-k waves, a capability that does not extend to plasmonic or high-refractive-index nanoantennas, where the imperfect reflection and leakage of the mode from the cavity complicate the analysis. In the reported metasurface, excitations of the multipolar resonant modes are accompanied by directional scattering and a decrease in the metasurface reflectance to zero, which is manifested as the resonant Kerker effect. Van der Waals nanoantennas are envisioned to support localized resonances and can become an important functional element of metasurfaces and transdimensional photonic components. By designing efficient subwavelength scatterers with high-quality-factor resonances, this work demonstrates that this type of nanoantenna made of naturally occurring hyperbolic material is a viable substitute for plasmonic and all-dielectric nanoantennas in developing ultra-compact photonic components.

Chemistry↗

DOE OSTI2023

The complex momentum representation approach and its application to low-lying resonances in ${^{17}}$O and ${^{29,31}}$F

Approaches for predicting low-lying resonances, uniformly treating bound, and resonant levels have been a long-standing goal in nuclear theory. Accordingly, we explored the viability of the complex momentum representation (CMR) approach coupled with new potentials. We focus on predicting the energy of the low-lying 2p 3/2 resonance in 17 O, which is critical for s-process nucleosynthesis and missing in previous theoretical research. Here, using a Woods-Saxon potential based on the Koning-Delaroche optical model and constrained by the experimental one-neutron separation energy, we successfully predicted the resonant energy of this level for the first time. Our predictions of the bound levels and 1d 3/2 resonance agree well with the measurement results. Additionally, we utilize this approach to study the near-threshold resonances that play a role when forming a two-neutron halo in 29,31 F. We found that the CMR-based predictions of the bound-level energies and unbound 1f 7/2 level agree well with the results obtained using the scattering phase shift method. Subsequently, we successfully found a solution for the 2p 3/2 resonance with energy just above the threshold, which is decisive for halo formation.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2024

Influence of neutron cross-section resonances on organ/tissue equivalent and effective dose coefficients for the ICRP voxel phantoms

The materials which compose the ICRP Voxel phantoms used in the computation of conversion coefficients involve neutron interaction cross-sections that have resonances at specific energies. Depending on the energy bin structure used in the computations, these cross-section resonances may occur at energies that fall between energies at which dose coefficients are computed, thus their effects may not be completely accounted for in the reported coefficients. Here In this study, a highly refined energy grid that closely follows the resonance structure in the phantom material cross-sections was identified and used to calculate dose coefficients. Both the equivalent organ/tissue doses for male and female voxel phantoms were computed as well as their summation to obtain the effective dose coefficients. The used refined energy grid tracks very closely the cross-sections in the vicinity of the resonances. The resulting refined energy grid coefficients are compared to coefficients for the coarser energy grid used in ICRP Publication 116. Additionally, reference spectra have been folded with both the fine and coarse sets of conversion coefficients. The resulting total effective doses for these reference spectra are used to assess the adequacy of the dose coefficients calculated on the original ICRP 116 energy grid. The dose coefficients were similarly computed for the local skin dose on the trunk of the body using the ICRU Report 95 phantom. The overall impact of the resonances on the organ/tissue equivalent dose, the effective dose, and the local skin dose are presented and discussed. In general, it was found that resonances can impact neutron dose coefficients, but in most cases the wide range of neutron energies encountered minimized this effect. The impact of resonances was further limited when computing effective dose due to organ/tissue summing and sex-averaging. For the neutron fields studied here, the impact was below 5%.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Search for Wγ resonances in proton-proton collisions at √s=13 TeV using hadronic decays of Lorentz-boosted W bosons

A search for W$\gamma$ resonances in the mass range between 0.7 and 6.0 TeV is presented. The W boson is reconstructed via its hadronic decays, with the final-state products forming a single large-radius jet, owing to a high Lorentz boost of the W boson. The search is based on proton-proton collision data at $\sqrt{s} = $ 13 TeV, corresponding to an integrated luminosity of 137 fb$^{-1}$, collected with the CMS detector at the LHC in 2016-2018. The W$\gamma$ mass spectrum is parameterized with a smoothly falling background function and examined for the presence of resonance-like signals. No significant excess above the predicted background is observed. Model-specific upper limits at 95% confidence level on the product of the cross section and branching fraction to the W$\gamma$ channel are set. Limits for narrow resonances and for resonances with an intrinsic width equal to 5% of their mass, for spin-0 and spin-1 hypotheses, range between 0.17 fb at 6.0 TeV and 55 fb at 0.7 TeV. These are the most restrictive limits to date on the existence of such resonances. In specific narrow-resonance benchmark models, heavy scalar (vector) triplet resonances with masses between 0.75 (1.15) and 1.40 (1.36) TeV are excluded for a range of model parameters. Model-independent limits on the product of the cross section, signal acceptance, and branching fraction to the W$\gamma$ channel are set for minimum W$\gamma$ mass thresholds between 1.5 and 8.0 TeV.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

Visualizing Stereodynamics in Cold Collisions through Shape Resonance Wavefunctions

Shape resonances in cold collisions are often strongly affected by stereodynamics. These resonances can sometimes be assigned by single-channel quantization along the scattering coordinate. However, sensitive steric control of collision implies strong anisotropy of the interaction potential energy surface, which usually leads to coupling among multiple scattering channels in the strongly interacting region. Hence, the resonances might be the result of quantization in a multidimensional space. Using the cold rotationally inelastic collision between para-H 2 (v 1 = 1, j 1 = 2) and HF (v 2 = 0, j 2 = 0) as an example, we analyze four low-lying shape resonances via diagonalization of the full-dimensional Hamiltonian with a stabilization method. While some resonances can indeed be assigned with a single partial wave, others apparently involve more than one scattering channel. Furthermore, a new model based on these resonance wavefunctions is developed to better understand the stereodynamics through shape resonances in cold collisions.

Collisions↗

DOE OSTI2020

Transient resonant Auger–Meitner spectra of photoexcited thymine

In this paper, we present the first investigation of excited state dynamics by resonant Auger–Meitner spectroscopy (also known as resonant Auger spectroscopy) using the nucleobase thymine as an example. Thymine is photoexcited in the UV and probed with X-ray photon energies at and below the oxygen K-edge. After initial photoexcitation to a ππ* excited state, thymine is known to undergo internal conversion to an nπ* excited state with a strong resonance at the oxygen K-edge, red-shifted from the ground state π* resonances of thymine. We resolve and compare the Auger–Meitner electron spectra associated both with the excited state and ground state resonances, and distinguish participator and spectator decay contributions. Furthermore, we observe simultaneously with the decay of the nπ* state signatures the appearance of additional resonant Auger–Meitner contributions at photon energies between the nπ* state and the ground state resonances. We assign these contributions to population transfer from the nπ* state to a ππ* triplet state via intersystem crossing on the picosecond timescale based on simulations of the X-ray absorption spectra in the vibrationally hot triplet state. Moreover, we identify signatures from the initially excited ππ* singlet state which we have not observed in our previous study.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Impact of solvation on the electronic resonances in uracil

Interactions of low-energy electrons with the DNA and RNA nucleobases are known to form metastable states, known as electronic resonances. In this work, we study electron attachment to solvated uracil, an RNA nucleobase, using the orbital stabilization method at the Equation of Motion-Coupled Cluster for Electron Affinities with Singles and Doubles (EOM-EA-CCSD) level of theory with the Effective Fragment Potential (EFP) solvation method. We benchmarked the approach using multireference methods, as well as by comparing EFP and full quantum calculations. The impact of solvation on the first one particle (1p) shape resonance, formed by electron attachment to the π* LUMO orbital, as well as the first two particle one hole (2p1h) resonance, formed by electron attachment to neutral uracil's π–π* excited state, was investigated. We used molecular dynamics simulations for solvent configurations and applied charge stabilization technique-based biased sampling to procure configurations adequate to cover the entire range of the electron attachment energy distribution. The electron attachment energy in solution is found to be distributed over a wide range of energies, between 4.6 eV to 6.8 eV for the 2p1h resonance, and between −0.1 eV to 2 eV for the 1p resonance. The solvent effects were similar for the two resonances, indicating that the exact electron density of the state is not as important as the solvent configurations. Multireference calculations extended the findings showing that solvation effects are similar for the lowest four resonances, further indicating that the specific solute electron density is not as important, but rather the water configurations play the most important role in solvation effects. Lastly, by comparing bulk solvation to clusters of uracil with a few water molecules around it, we find that the impact of microsolvation is very different from that of bulk solvation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Emergence of pseudoresonance in high-intensity resonant inelastic x-ray scattering

We report resonant inelastic x-ray scattering (RIXS) spectra of neon atoms interacting with intense x-ray pulses generated using an x-ray free-electron laser (XFEL). We find that an unexpected peak emerges near the 𝐾⁢𝛼 line of Ne, which does not coincide with any physical resonances of neon ions. We perform theoretical calculations based on a quantum-state-resolved rate-equation approach with x-ray-induced processes including possible resonant excitations. Our dynamics simulations demonstrate that a sequence of multiple resonant photoabsorption events are involved and the interplay of those multiple resonances in combination with the relatively large spectral bandwidth of XFEL radiation leads to the emergent resonance-like structure at a position where no resonances exist. Our finding offers critical guidance for future applications of high-intensity RIXS at XFEL facilities.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2025

3 He +𝛼 resonances in 7 Be

Resonances in 7 Be which decay into the 3 He+α exit channel have been measured with improved precision using preexisting data sets. The energy and width of the J π =7/2 - state have been extracted from an invariant-mass study of projectile-breakup products originating from interactions of an E/A=10.7-MeV 10 C beam on Be and C targets. The excitation energy of this state (from the pole of the S-matrix) is determined to be E*=4.545(6)~MeV, a factor of 8 improvement in precision as compared to the ENSDF value. This improvement is enabled by fine tuning the detector calibrations using calibration resonances in 6 Li, 7 Li, 6 Be, 9 B, and 12 C whose decay energies are known to high precision. The J π =7/2- resonance in 7 Be can now itself be used as a calibration resonance in invariant-mass experiments. This utility is particularly helpful for 3 He energy calibrations of CsI(Tl) detectors which are often used in detector arrays employed for measurements with fast beams. This utility is demonstrated with a data set associated with E/A=70 MeV 7 Be beams which are inelastically excited to the 7/2 - and 5/2 - 1 resonances. Again using the pole of the S-matrix as the definition of the resonance parameters, the fitted excitation energy of the 5/2 - 1 resonance is 6.376(17) MeV, approximately 300 keV lower than the ENSDF value. Finally, its width of 565(4) keV is roughly half of the ENSDF value.

energy levels↗

DOE OSTI2023

Searching for resonance states in Ne 22 ( p , γ ) Na 23

Globular clusters show strong correlations between different elements, such as the well-known sodium-oxygen anticorrelation. One of the main sources of uncertainty in this anticorrelation is the 22 Ne(p,γ) 23 Na reaction rate, due to the possible influence of an unobserved resonance state at E x = 8862 keV (E r,c.m. =68 keV). The influence of two higher-lying resonance states at E x = 8894 and 9000 keV has already been ruled out by direct 22 Ne(p,γ) 23 Na measurements. To study excited states in 23 Na above the proton threshold to determine if the unconfirmed resonance states in 23 Na exist. The non-selective proton inelastic scattering reaction at low energies was used to search for excited states in 23 Na above the proton threshold. Protons scattered from various targets were momentum-analysed in the Q3D magnetic spectrograph at the Maier-Leibnitz Laboratorium, Munich, Germany. The resonance states previously reported at E x = 8862, 8894 and 9000 keV in other experiments were not observed in the present experiment at any angle. This result, combined with other non-observations of these resonance states in most other experiments, results in a strong presumption against the existence of these resonance states. Here, the previously reported resonance states at E x = 8862, 8894 and 9000 keV are unlikely to exist and should be omitted from future evaluations of the 22 Ne(p,γ) 23 Na reaction rates. Indirect studies using low-energy proton inelastic scattering are a simple and yet exceptionally powerful tool in helping to constrain astrophysical reaction rates by providing non-selective information of the excited states of nuclei.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2024

Real-Time Tracking of Carbon Dioxide Concentration Using an Optical Microsphere Resonator Sensor

Whispering gallery mode resonator sensors are nondisruptive optical sensors that can detect and monitor perturbations in a gaseous environment. Through its resonant properties of peak wavelength, amplitude, and quality factor (Q factor), changes in concentration can be quantified within seconds and monitored over days with great stability. In addition, the small footprint, low cost, and high sensitivity are ideal properties for a disposable sensor that can be utilized in extreme environments. Further, the large Q factor of the resonant cavity enables long interaction lengths and amplifies the effect of small changes in the background refractive index, which is detectable in picometer shifts of the resonance wavelength. However, this measurement is susceptible to changes in other environmental factors such as temperature, pressure, and humidity, which manifest on the picometer wavelength scale, reinforcing the need to decouple the variables. In this work, we compare the spectral response of different diameter resonators to carbon dioxide, nitrogen, and its mixtures, observing the spectral shifting and broadening of the cavity resonance near 1550 nm. In addition, the effect of environmental temperature on spectral shifting due to the thermo-optic effect is characterized and quantified. Lastly, the gas concentrations are changed in real time to showcase the tracking and recovery capabilities of the resonator sensor.

47 OTHER INSTRUMENTATION↗

DOE OSTI2022

8-Plate Multi-Resonant Coupling Using a Class-E 2 Power Converter for Misalignments in Capacitive Wireless Power Transfer

Misalignment is a common issue in wireless power transfer systems. It shifts the resonant frequency away from the operating frequency that affects the power flow and efficiency from the charging station to the load. This work proposes a novel capacitive wireless power transfer (CPT) using an 8-plate multi-resonant capacitive coupling to minimize the effect of misalignments. A single-active switch class-E 2 power converter is utilized to achieve multi-resonance through the selection of different resonant inductors. Simulations show a widening of the resonant frequency band which offers better performance than a regular 4-plate capacitive coupling for misalignments. The hardware results of the 8-plate multi-resonant coupling show an efficiency of 88.5% for the 20.8 W test, which is 18.3% higher than that of the regular 4-plate coupling. Because of the wider resonant frequency band {455–485 kHz}, compared with the regular 4-plate coupling, the proposed design minimized the output voltage drop by 15% for a 10% misalignment. Even for large misalignments, the 8-plate performance improved by 40% compared with the 4-plate coupling.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2021

Stability of Neptune’s Distant Resonances in the Presence of Planet Nine

Trans-Neptunian Objects (TNOs) in the scattered disk with 50 ≲ a ≲ 100 au are thought to cluster near Neptune’s n:1 resonances (e.g., 3:1, 4:1, and so on). While these objects spend lengthy periods of time at large heliocentric distances, if their perihelia remain less than around 40 au, their dynamical evolution is still largely coupled to Neptune’s. Conversely, around a dozen extreme TNOs with a ≳ 250 au and detached perihelia seem to exist in a regime where they are too distant to be affected by the giant planets and too close for their dynamics to be governed by external forces. Recent work suggests that the apparent alignment of these orbits in physical space is a signature of gravitational shepherding by a distant massive planet. In this paper, we investigate the evolution of TNOs in each of Neptune’s n:1 resonances between the 3:1 and 14:1. We conclude that both resonant and nonresonant objects beyond the 12:1 near ∼157 au are removed rather efficiently via perturbations from the hypothetical Planet Nine. Additionally, we uncover a population of simulated TNOs with a ≲ 100 au, 40 ≲ q ≲ 45 au, and low inclinations that experience episodes of resonant interactions with both Neptune and Planet Nine. Finally, we simulate the evolution of observed objects with a > 100 au and identify several TNOs that are potentially locked in n:1 resonances with Neptune, including the most distant known resonant candidates, 2014 JW{sub 80} and 2014 OS{sub 394},which appear to be in the 10:1 and 11:1 resonances, respectively. Our results suggest that the detection of similar remote objects might provide a useful constraint on hypotheses invoking the existence of additional distant planets.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

Vibrational Fermi Resonance in Atomically Thin Black Phosphorus

Fermi resonance is a phenomenon involving the hybridization of two coincidentally quasi-degenerate states that is observed in the vibrational or electronic spectra of molecules. Despite numerous examples in molecular systems, vibrational Fermi resonances in dispersive semiconducting systems remain largely unexplored due to the rarity of occurrence. Here we report a vibrational Fermi resonance in atomically thin black phosphorus. The Fermi resonance arises via anharmonic mixing of a fundamental Raman mode and a Davydov component of an infrared mode, leading to a doublet with mixed character. The extent of Fermi coupling can be modulated by the application of external biaxial strain. The consequences of Fermi hybridization are revealed by electronic resonance effects in the thickness-dependent and excitation-wavelength-dependent Raman spectrum, which is predicted by ab initio hybrid functional simulations including excitonic interactions. This work reveals new insight into electron–phonon coupling in black phosphorus and demonstrates a novel method for modulating Fermi resonances in 2D semiconductors.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2024

High-dimensional control co-design of a wave energy converter with a novel pitch resonator power takeoff system

Researchers are exploring adding wave energy converters to existing oceanographic buoys to provide a predictable source of renewable power. A ”pitch resonator” power take-off system has been developed that generates power using a geared flywheel system designed to match resonance with the pitching motion of the buoy. However, the novelty of the concept leaves researchers uncertain about various design aspects of the system. This work presents a novel design study of a pitch resonator to inform design decisions for an upcoming deployment of the system. The assessment uses control co-design via WecOptTool to optimize control trajectories for maximal electrical power production while varying five design parameters of the pitch resonator. Given the large search space of the problem, the control trajectories are optimized within a Monte Carlo analysis to identify optimal designs, followed by parameter sweeps around the optimum to identify trends between the design parameters. The gear ratio between the pitch resonator spring and flywheel are found to be the most sensitive design variables to power performance. Finally, the assessment also finds similar power generation for various sizes of resonator components, suggesting that correctly designing for optimal control trajectories at resonance is more critical to the design than component sizing.

16 TIDAL AND WAVE POWER↗

DOE OSTI2021

A quantum material spintronic resonator

In a spintronic resonator a radio-frequency signal excites spin dynamics that can be detected by the spin-diode effect. Such resonators are generally based on ferromagnetic metals and their responses to spin torques. New and richer functionalities can potentially be achieved with quantum materials, specifically with transition metal oxides that have phase transitions that can endow a spintronic resonator with hysteresis and memory. Here we present the spin torque ferromagnetic resonance characteristics of a hybrid metal-insulator-transition oxide/ ferromagnetic metal nanoconstriction. Our samples incorporate V 2 O 3 , with Ni, Permalloy (Ni 80 Fe 20 ) and Pt layers patterned into a nanoconstriction geometry. The first order phase transition in V 2 O 3 is shown to lead to systematic changes in the resonance response and hysteretic current control of the ferromagnetic resonance frequency. Further, the output signal can be systematically varied by locally changing the state of the V 2 O 3 with a dc current. These results demonstrate new spintronic resonator functionalities of interest for neuromorphic computing.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

Thermal hysteresis controlled reconfigurable MoS 2 nanomechanical resonators

Two-dimensional (2D) structures from layered materials have enabled a number of novel devices including resonant nanoelectromechanical systems (NEMS). 2D NEMS resonators are highly responsive to strain, allowing their resonance frequencies to be efficiently tuned over broad ranges, which is a feature difficult to attain in conventional micromachined resonators. In electrically configured and tuned devices, high external voltages are typically required to set and maintain different frequencies, limiting their applications. Here we experimentally demonstrate molybdenum disulfide (MoS 2 ) nanomechanical resonators that can be reconfigured between different frequency bands with zero maintaining voltage in a non-volatile fashion. By leveraging the thermal hysteresis in these 2D resonators, we use heating and cooling pulses to reconfigure the device frequency, with no external voltage required to maintain each frequency. Here, we further show that the frequency spacing between the bands can be tuned by the thermal pulse strength, offering full control over the programmable operation. Such reconfigurable MoS 2 resonators may provide an alternative pathway toward small-form-factor and low-power tunable devices in future reconfigurable radio-frequency circuits with multi-band capability.

42 ENGINEERING↗