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All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Transformer-based operator learning framework for self-energy in strongly correlated systems

We introduce Σ-Attention, a transformer-based operator-learning framework for approximating the self-energy operator of strongly correlated electronic systems. By creating a batched dataset that combines results from three complementary approaches, i.e., many-body perturbation theory, strong-coupling expansion, and exact diagonalization, each effective in specific parameter regimes, Σ-Attention is applied to learn an accurate approximation for the self-energy operator that is valid across a wide range of parameter regimes. This hybrid strategy leverages the strengths of existing methods while relying on the transformer's ability to generalize beyond individual limitations. More importantly, the scalability of the transformer architecture allows the learned self-energy to be extended to systems with larger sizes, leading to much improved computational scaling. Using the one-dimensional Hubbard model, we demonstrate that Σ-Attention can accurately predict the Matsubara Green's function of large systems with a wide range of coupling strength. Our framework offers a promising and scalable pathway for studying strongly correlated systems with many possible generalizations.

Zhu, Yuanran↗
DOE OSTI2025

Attosecond time delays at Cooper minima in valence-shell photoionization of alkali-metal and alkaline-earth-metal atoms

Ji et al. [New J. Phys. 26, 093014 (2024)] established a direct link between the photoionization cross section and the attosecond time delay near Cooper minima (CM) in the valence shells of noble-gas atoms. This link is based on the analytic properties of the ionization amplitude in the complex plane of the photoelectron energy, and is particularly sensitive to the winding number of the amplitude around the origin of the complex energy plane. Here, in this study, we demonstrate an analogous relation for photoionization of the valence 𝑛⁢𝑠 shells of alkali-metal atoms (AMA), from Na (𝑛 = 3) to Cs (𝑛 = 6), as well as alkaline-earth-metal atoms (AEMA), from Mg (𝑛 = 3) to Ba (𝑛 = 6). To this end, we employ a fully relativistic formalism that separates the two complementary 𝑛⁢𝑠 1/2 → 𝐸⁢𝑝 1/2 and 𝐸⁢𝑝 3/2 ionization channels. Each of these channels exhibits a phase variation close to 𝜋, but in opposite directions, near their respective Cooper minima. This phase variation vanishes in a nonrelativistic formulation, where the two channels become degenerate. For AMA, due to the threshold proximity of the CM, the universal Coulomb contribution to the time delay must be subtracted. The remaining component of the time delay is target-specific, angular-dependent, and accessible through comparative measurements.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Missing baryons recovered: A measurement of the gas fraction in galaxies and groups with the kinematic Sunyaev-Zel’dovich effect and CMB lensing

We present new constraints on the halo masses and matter density profiles of DESI galaxy groups by cross-correlating samples of luminous red galaxies (LRGs) and bright galaxy survey (BGS) galaxies with the publicly available CMB lensing convergence map from ACT DR6. This provides an independent, lensing-based calibration of halo masses, complementary to methods relying on clustering or dynamics. We derive constraints on the mean halo mass for three DESI-selected samples, finding log⁡(𝑀 halo /(𝑀 ⊙ /ℎ)) ≈ 13.18, 13.03 and 13.02 for the main LRG, extended LRG, and BGS samples, respectively. Using a halo model approach, we also compare the projected galaxy-matter density profiles with previously reported gas profiles inferred from measurements of the kinematic Sunyaev-Zel’dovich (kSZ) effect. This work addresses one of the key uncertainties in interpreting kSZ signals—the unknown host halo mass distribution—by providing an independent and consistent mass calibration. The agreement between the gas and total mass profiles at large aperture suggests that sufficiently far from the group center (2–3 virial radii), we recover all the baryons, offering a resolution to the missing baryon problem. We further study the cumulative gas fractions for all galaxies as well as for the most massive galaxy groups in the sample [log⁡(𝑀 halo /(𝑀 ⊙ /ℎ)) ≈ 13.5], finding values that are physically sensible and in agreement with previous findings using kSZ and x-ray data: compared to the TNG300 simulation, the observed gas fractions are systematically lower at fixed radius by ≳ 4⁢𝜎, providing compelling, independent evidence for stronger baryonic feedback in the real Universe. These findings highlight the power of combining CMB lensing with galaxy surveys to probe the interplay between baryons and dark matter in group-sized halos.

Hadzhiyska, Boryana [Lawrence Berkeley National La↗
DOE OSTI2026

Formation of niobium hydride precipitates in superconducting qubits

We report evidence for the formation of niobium hydride phase within niobium films on silicon substrates in superconducting qubits fabricated at Rigetti Computing. For this study, we combined complementary techniques—including room-temperature and cryogenic atomic force microscopy (AFM), synchrotron x-ray diffraction, and time-of-flight secondary ion mass spectroscopy (ToF-SIMS)—to directly reveal the existence of niobium hydride precipitates on the surface of superconducting qubits. Upon cryogenic cooling, we observed variation in the size and morphology of the hydrides, ranging from small (∼5 nm) irregular shapes to large (∼10–100 nm) domains within the Nb grains, which were fully converted to niobium hydrides. Since niobium hydrides are nonsuperconducting and can easily change in size and location upon different cooldowns to cryogenic temperature, our finding highlights a previously unknown source of decoherence in superconducting qubits. This contributes to quasiparticle losses, offering a potential explanation for changes in qubit performance upon cooldowns. Finally, by leveraging the RF performance of a 3D bulk Nb resonator, we quantify RF dissipation in a superconducting qubit caused by hydrogen concentration variation, and propose a practical engineering pathway to mitigate the formation of Nb hydrides for superconducting qubit applications.

Sung, Zuhawn [Fermi National Accelerator Laborator↗
DOE OSTI2026

Unified Description of Cuprate Superconductors by Fractionalized Electrons Emerging from Integrated Analyses of Photoemission Spectra and Quasiparticle Interference

Electronic structure of high-temperature superconducting cuprates is studied by analyzing experimental data independently obtained from two complementary spectroscopies: one, quasiparticle interference (QPI) measured by scanning-tunneling microscopy, and the other, angle-resolved photoemission spectroscopy (ARPES). We combine these two sets of data in a unified theoretical analysis. Through explicit calculations of experimentally measurable quantities, we show that a simple two-component fermion model (TCFM) representing electron fractionalization succeeds in reproducing various detailed features of these experimental data: ARPES and QPI data are concomitantly reproduced by the TCFM in full energy and momentum spaces. The measured QPI pattern reveals a signature characteristic of the TCFM, distinct from the conventional single-component prediction, supporting the validity of the electron fractionalization in the cuprates. The integrated analysis also solves the puzzles of ARPES and QPI data that are seemingly inconsistent with each other. The overall success of the TCFM offers a comprehensive understanding of the electronic structure of the cuprates, in particular, the unoccupied side of the spectra, of which momentum-resolved structure has long been unexplored experimentally. We further predict that a characteristic QPI pattern should appear in the unoccupied high-energy part if the fractionalization is at work. We propose that integrated-spectroscopy analyses offer a promising way to explore challenging issues of strongly correlated electron systems.

Sakai, Shiro [Sophia University; RIKEN Center for ↗
DOE OSTI2026

Primordial black hole dark matter: A quantitative parameter sensitivity comparison across formation mechanisms and particle candidates

Primordial black holes (PBHs) in the asteroid-mass window ( 10 17 – 10 22 g ) can account for all of the dark matter without violating any observational constraint, yet are routinely dismissed as fine-tuned. I put that dismissal to the test by applying three complementary sensitivity measures uniformly across a broad landscape: three noninflationary PBH production mechanisms, six classes of inflationary PBH models, and seven particle dark matter benchmarks, all evaluated against the same observable target. Three distinct naturalness universality classes emerge, determined entirely by the analytic structure of the abundance map rather than by the nature of the dark matter candidate. Biased-domain-wall PBHs, in their least model-dependent (free- V b ) form, have the same low sensitivity, Δ = 4.5 , as off-resonance weakly interacting massive particles and freeze-in particles ( Δ = 2 ), a sensitivity that, because it is constant over the entire parameter space of the construction, also coincides trivially with its own Wilson-normalized average within that parameter space (Section Definition and conventions), an equivalence that concerns only the space over which Δ is computed and is not a naturalness statement about the construction as a whole; a further reduction to Δ = 2 is possible only under the additional, independently motivated but not required, assumption that the domain-wall bias is generated by Planck-suppressed operators; early matter-domination PBHs occupy an intermediate tier alongside coannihilating weakly interacting massive particles (WIMPs), unified by a structural identity in which the sensitivity measure equals the logarithm of the ratio of the formation scale to the matter–radiation equality scale; first-order phase transition PBHs, once the more accurate super-exponential collapse probability is used in place of the single-exponential approximation, instead belong to the same highly sensitive tier as resonant WIMP annihilation and single-field inflationary collapse, for a structurally distinct reason; single-field ultraslow-roll inflationary collapse is severely tuned for a distinct reason: a double exponential in which the power spectrum amplitude is itself exponentially sensitive to the inflaton potential coefficients, on top of the exponential collapse sensitivity of the abundance map. My main conclusion is that the claim that PBH dark matter is generically fine-tuned conflates the worst case with a landscape spanning every naturalness tier. The Barbieri-Giudice sensitivity computed here and the Wilson-normalized measure of Iovino and Riotto answer distinct and mutually consistent questions about the same construction, a distinction I clarify within the two-layer decomposition.

Profumo, Stefano [University of California, Santa ↗
DOE OSTI2021

Bennett-Brassard 1984 quantum key distribution using conjugate homodyne detection

Optical homodyne detection has been widely used in continuous-variable (CV) quantum information processing for measuring field quadrature. In this paper we explore the possibility of operating a conjugate homodyne detection system in “photon counting” mode to implement discrete-variable (DV) quantum key distribution (QKD). A conjugate homodyne detection system, which consists of a beam splitter followed by two optical homodyne detectors, can simultaneously measure a pair of conjugate quadratures X and P of the incoming quantum state. In classical electrodynamics, X 2 + P 2 is proportional to the energy (the photon number) of the input light. In quantum optics, X and P do not commute and thus the above photon-number measurement is intrinsically noisy. This implies that a blind application of standard security proofs of QKD could result in pessimistic performance. We overcome this obstacle by taking advantage of two special features of the proposed detection scheme. First, the fundamental detection noise associated with vacuum fluctuations cannot be manipulated by an external adversary. Second, the ability to reconstruct the photon number distribution at the receiver's end can place additional constraints on possible attacks from the adversary. As an example, we study the security of the BB84 QKD using conjugate homodyne detection and evaluate its performance through numerical simulations. This study may open the door to a family of QKD protocols, complementary to the well-established DV-QKD based on single-photon detection and CV-QKD based on coherent detection.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Active readout-error mitigation

Mitigating errors is a significant challenge for near-term quantum computers. One of the most important sources of errors is related to the readout of the quantum state into a classical bit stream. A variety of techniques have been proposed to mitigate these errors with post-hoc corrections. Here, we propose a complementary scheme to actively reduce readout errors on a shot-by-shot basis by encoding single qubits, immediately prior to readout, into multiqubit states. The computational resources of our technique are independent of the circuit depth and are compatible with the error rates and connectivity of many current devices. We analyze the potential of our approach using two types of error-correcting codes, and, as a proof of principle, we demonstrate an 80% improvement in readout error on the IBMQ Mumbai quantum computer.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Fluctuations of subsystem entropies at late times

We study the fluctuations of subsystem entropies in closed quantum many-body systems after thermalization. Using a combination of analytics and numerics for both random quantum circuits and Hamiltonian dynamics, we find that the statistics of such entropy fluctuations is drastically different than in the classical setting. For instance, shortly after a system thermalizes, the probability of entropy fluctuations for a subregion is suppressed in the dimension of the Hilbert space of the complementary subregion. This suppression becomes increasingly stringent as a function of time, ultimately depending on the exponential of the Hilbert space dimension, until extremely late times when the amount of suppression saturates. We also use our results to estimate the total number of rare fluctuations at large timescales. We find that the “Boltzmann brain” paradox is largely ameliorated in quantum many-body systems, in contrast with the classical setting.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Simulating cosmological evolution by quantum quench of an atomic Bose-Einstein condensate

In cosmological evolution, it is the homogeneous scalar field (inflaton) that drives the universe to expand isotropically and to generate standard model particles. However, to simulate cosmology, atomic gas research has focused on the dynamics of Bose-Einstein condensates (BEC) with continuously applied forces. In this paper we argue that a complementary approach needs also to be pursued; we thus consider the analog BEC experiments in a nondriven and naturally closed atomic system. We implement this using a BEC in an optical lattice which, after a quench, freely transitions from an unstable to a stable state. Furthermore, this dynamical evolution displays the counterpart “preheating,” “reheating,” and “thermalization” phases of cosmology. Importantly, our studies of these analog processes yield tractable analytic models. Additionally, of great utility to the cold atom community, such understanding elucidates the dynamics of nonadiabatic condensate preparation. Indeed, the dynamical processes discussed here are generic and in future cold atom reequilibration experiments it will be important to observe both the preheating stage, corresponding to a fragmented condensate, and the reheating stage, corresponding to a particle cloud.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Quantum Emitter Formation Dynamics and Probing of Radiation-Induced Atomic Disorder in Silicon

Near-infrared color centers in silicon are emerging candidates for on-chip integrated quantum emitters, optical-access quantum memories, and sensing. We access ensemble G-color-center formation dynamics and radiation-induced atomic disorder in silicon for a series of megaelectronvolt proton-flux conditions. The photoluminescence results reveal that the G centers are formed more efficiently by pulsed-proton irradiation than by continuous-wave proton irradiation. The enhanced transient excitations and dynamic annealing within nanoseconds allows optimization of the ratio of G-center formation to nonradiative defect accumulation. The G centers preserve narrow line widths of about 0.1 nm when they are generated by moderate pulsed-proton fluences, while the line width broadens significantly as the pulsed-proton fluence increases. This implies vacancy or interstitial clustering by overlapping collision cascades. The tracking of G-center properties for a series of irradiation conditions enables sensitive probing of atomic disorder, serving as a complementary analytical method for sensing damage accumulation. Aided by ab initio electronic structure calculations, we provide insight into the atomic disorder induced inhomogeneous broadening by introducing vacancies, silicon interstitials, and oriented strain fields in the vicinity of a G center. A vacancy leads to a tensile strain and can result in either a red shift or a blue shift of the G-center emission, depending on its position relative to the G center. Meanwhile, Si interstitials lead to compressive strain, which results in a monotonic red shift. In conclusion, high-flux and tunable ion pulses enable the exploration of the fundamental dynamics of radiation-induced defects as well as methods for the optimization of G-center formation and qubit synthesis for quantum information processing.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Injection mechanisms in a III -nitride light-emitting diode as seen by self-emissive electron microscopy

Here, we report on the investigation of an electrically biased high efficiency green III-nitride light-emitting diode (LED) by electron emission microscopy (EEM) using a low-energy electron microscope (LEEM). The surface of the LED was activated to negative electron affinity via deposition of a submonolayer of Cs. With the illumination column of the LEEM turned off, upon electrical injection of the LED, we directly image the hot electrons generated by eeh Auger-Meitner nonradiative processes that diffuse through the top p-Ga N layer and emit out the surface of the biased LED. By determining the source of emitted electrons using complementary electron emission spectroscopy measurements, EEM allows us to effectively map the carrier density within the LED. Using EEM, we observed nonelectron emitting regions with a density of approximately 3 × 10 8 cm -2 , identified as V-shaped defects (V-defects). This is confirmed through the corresponding dark spots of panchromatic cathodoluminescence measurements of the same sample and by plan-view transmission electron microscopy. The absence of electron emission at the sidewall of the V-defects can be attributed to several factors, including reduced carrier density in the sidewall quantum wells due to carriers traveling fast through the semipolar sidewalls before being injected into the planar quantum wells, the reduced population of hot electrons surviving diffusion through the thicker p-GaN filling in the V-defect before emission onto vacuum, and a smaller Auger-Meitner coefficient for the low In content semipolar sidewall quantum wells. The stronger electron emission observed at the ridges of most V-defects compared to the planar quantum well regions indicates larger local injected carrier densities, confirming that V-defect sidewalls allow for strong lateral carrier injection when compared to the weaker vertical injection away from the V-defect as evidenced by the weaker electron emission intensity away from the V-defects.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Neutrino-detector design for safeguarding small modular reactors

Nuclear reactors have long been a favored source for antineutrino measurements for estimates of power and burnup. With appropriate detector parameters and background rejection, an estimate of the reactor power can be derived from the measured antineutrino event rate. Antineutrino detectors are potentially attractive as a safeguards technology that can monitor reactor operations and thermal power from a distance. Advanced reactors have diverse features that may present challenges for current safeguards methods. By comparison, neutrino detectors offer complementary features, including a remote, continuous, unattended, and near-real-time monitoring capability, that may make them useful for safeguarding certain classes of advanced reactors. This study investigates the minimum depth and size of an antineutrino detector for a small modular reactor to meet safeguards needs for advanced reactors. Furthermore, extrapolating performance from several prior reactor antineutrino experiments, this study uses an analytical approach to develop a possible design for a remote antineutrino-based monitoring device.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Evidence for Rashba magnetism in ultrathin ferromagnet–heavy metal bilayers

Here, we show that ultrathin transition ferromagnet–heavy metal bilayers exhibit anomalous temperature- and electric bias-dependent behaviors near the Curie temperature, inconsistent with the usual Weiss magnetism. Characterization by several complementary techniques and analysis of the dependence on composition reveal that these effects originate from the interplay between interfacial spin-orbit interaction and magnetism, resulting in the emergence of a state with distinct magnetic and magnetoelectronic properties that can be described in the framework of the Rashba model as Rashba magnetism. Our findings open a route for the characterization and control of interfacial spin-orbit phenomena for efficient spin-orbitronic devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Metal-insulator and magnetic phase diagram of Ca 2 RuO 4 from auxiliary field quantum Monte Carlo and dynamical mean field theory

Layered perovskite ruthenium oxides exhibit a striking series of metal-insulator and magnetic-nonmagnetic phase transitions easily tuned by temperature, pressure, epitaxy, and nonlinear drive. In this work, we combine results from two complementary state-of-the-art many-body methods, auxiliary field quantum Monte Carlo and dynamical mean field theory, to determine the low-temperature phase diagram of Ca 2 RuO 4 . Both methods predict a low-temperature, pressure-driven metal-insulator transition accompanied by a ferromagnetic-antiferromagnetic transition. Further, the properties of the ferromagnetic state vary nonmonotonically with pressure and are dominated by the ruthenium $d_{xy}$ orbital, while the properties of the antiferromagnetic state are dominated by the $d_{xz}$ and $d_{yz}$ orbitals. Differences in the details of the predictions of the two methods are analyzed. This work is theoretically important as it presents the first application of the auxiliary field quantum Monte Carlo method to an orbitally degenerate system with both Mott and Hunds physics and provides an important comparison of the dynamical mean field and auxiliary field quantum Monte Carlo methods.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Symmetry crossover in layered MPS 3 complexes (M=Mn, Fe, Ni) via near-field infrared spectroscopy

In this paper, we employ synchrotron-based near-field infrared spectroscopy to reveal the vibrational properties of bulk, few-sheet, and single-sheet members of the MPS 3 (M=Mn, Fe, Ni) family of materials and compare our findings with complementary lattice dynamics calculations. MnPS 3 and the Fe analog are similar in terms of their symmetry crossovers, from C2/ m to P $\bar{3}$1 m , as the monolayer is approached. These states differ as to the presence of a C 3 rotation around the metal center. On the other hand, NiPS 3 does not show a symmetry crossover, and the lack of a B u symmetry mode near 450 cm -1 suggests that C 3 rotational symmetry is already present, even in the bulk material. We discuss these findings in terms of local symmetry and temperature effects as well as the curious relationship between these symmetry transformations and those that take place under pressure.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Ca 2 MnO 4 structural path: Following the negative thermal expansion at the local scale

The oxygen octahedral rotations in Ca 2 MnO 4 , the first member of the CaO(CaMnO 3 )n Ruddlesden-Popper family, is probed through a set of complementary techniques, including temperature-dependent neutron and x-ray diffraction, combined with local probe studies and ab initio calculations. Here we demonstrate the enhancement of the uniaxial negative thermal expansion coefficient from -1.26 ± 0.25 to -21 ± 1.8 ppm/K at the second order I4 1 /acd to I4/mmm structural phase transition, providing direct evidence for the corkscrew atomic mechanism. We establish, also, that the predicted I4/mmm high symmetry is attained around 1050 K. At lower temperatures, within the 10–1000 K temperature range, our first-principles calculations and detailed analysis of the Ca local environment reveals that the reported Aba2 structural phase, coexisting with the I4 1 /acd one, cannot describe correctly this compound. On the other hand, our data allow for the coexistence of the locally identical I4 1 /acd and Acam structural phases.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Heat generation due to the Anderson catastrophe in mesoscopic devices

Anderson's orthogonality catastrophe (AOC) theorem establishes that the ground state of the many-body fermion system is asymptotically orthogonal to the ground state of the same system perturbed by a scattering potential so that the overlap between the original and new ground states decays to zero with the system size. We adopt the AOC for a description of heat production in a complementary metal-oxide-semiconductor transistor. We find that the heat released in the transistor comprises two distinct components, contribution from the dissipation accompanying electron transmission under the applied voltage and purely quantum-mechanical AOC part due to the change in scattering matrix for electrons upon switching between high and low conductance regimes. We calculate the AOC-induced heat production, which we call switching heat.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗