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DOE OSTI2024

Increasing the Measured Effective Quantum Volume with Zero Noise Extrapolation

Quantum volume is a full-stack benchmark for near-term quantum computers. It quantifies the largest size of a square circuit which can be executed on the target device with reasonable fidelity. Error mitigation is a set of techniques intended to remove the effects of noise present in the computation of noisy quantum computers when computing an expectation value of interest. Effective quantum volume is a proposed metric that applies error mitigation to the quantum volume protocol to evaluate the effectiveness not only of the target device but also of the error mitigation algorithm. Digital zero-noise extrapolation is an error mitigation technique that estimates the noiseless expectation value using circuit folding to amplify errors by known scale factors and then extrapolating computed expectation values to the zero-noise limit. Here we demonstrate that zero-noise extrapolation, with global and local unitary folding with fractional scale factors, in conjunction with dynamical decoupling, can increase the effective quantum volume over the vendor-measured quantum volume. Specifically, we measure the effective quantum volume of four IBM Quantum superconducting processor units, obtaining values that are larger than the vendor-measured quantum volume on each device. This is the first such increase reported.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2025

A Sensitive Electrochemical Cholinesterase-Inhibiting Biosensor for Organophosphorus Pesticides Based on Ti 3 C 2 TX MXene Quantum Dots

Organophosphorus pesticides (OPs) pose significant environmental and health risks due to their widespread use and toxicity, primarily by inhibiting acetylcholinesterase. Traditional detection methods are often slow and costly, highlighting the urgent need for advanced, sensitive, and accessible technologies. This study developed a highly sensitive electrochemical cholinesterase-inhibiting biosensor for OP pesticides, utilizing Ti 3 C 2 T x MXene Quantum Dots (MQDs), which was synthesized via a hydrothermal method. The biosensor’s performance was characterized using electrochemical impedance spectroscopy, differential pulse voltammetry (DPV), and cyclic voltammetry. DPV proved to be the optimal technique, exhibiting an ultralow detection limit of 1 × 10 −17 M and a wide linear range (10 −14 –10 −8 M) for chlorpyrifos (a model OP) with an estimated inhibition constant of 62 nM. The biosensor demonstrated high selectivity for OPs (chlorpyrifos, acephate, glyphosate) over a non-target pyrethroid (permethrin), confirmed by distinct electrochemical signatures and compared to in vitro cholinergic activity assays in bean beetle homogenates. The enhanced performance is attributed to the high surface-to-volume ratio, quantum confinement effects, and superior conductivity of the MQDs, as well as the robust enzyme immobilization facilitated by glutaraldehyde cross-linking and a chitosan matrix. This work presents a promising platform for rapid, sensitive, and selective detection of OP pesticides, with potential applications in environmental monitoring and public health protection.

Chemistry↗

NASA NTRS2002

Competing Classical and Quantum Effects in Shape Relaxation of a Metallic Island

Pb islands grown on a silicon substrate transform at room temperature from the initially flattop facet geometry into an unusual ring, shape with a volume-preserving mass transport process catalysed by the tip electrical field of a scanning tunnelling microscope. The formation of such ring shape morphology results from the competing classical and quantum effects in the shape relaxation. The latter also leads to a sequential regrowth on alternating, strips of the same facet defined by the underlying substrate steps, showing for the first time the dynamical impact of the quantum size effect on the stability of a nanostructure.

Okamoto, Rowland H.↗

DOE OSTI2026

Euclidean correlation functions in quantum gravity

We calculate Euclidean correlation functions through next-to-leading order in the low-energy effective theory of gravity. We focus on correlation functions of curvature and volume operators, calculating these functions through one-loop order. We show that quantum fluctuations of the background spacetime must be taken into account in order to obtain gauge invariant expressions, and we point out a subtlety associated with the analytic continuation of the conformal mode. Our final expressions for the correlation functions involve only Newton’s constant and the source-sink separation, and they are a universal prediction of the low-energy effective theory. Thus, they serve as a useful point of comparison for nonperturbative lattice formulations of gravity.

Effective field theory↗

DOE OSTI2025

Nuclear quantum effects in molecular liquids across chemical space

Abstract Nuclear quantum effects (NQEs) influence many physical and chemical phenomena, particularly those involving light atoms or occurring at low temperatures. However, their impact has been carefully quantified in few systems-like water-and is rarely considered more broadly. Here we use path-integral molecular dynamics to systematically investigate NQEs on thermophysical properties of 92 organic liquids at ambient conditions. Depending on chemical constitution, we find substantial impact across thermal expansivity, compressibility, dielectric constant, enthalpy of vaporization, and notably molar volume, which shows consistent, positive quantum-classical differences up to 5%; similar, less pronounced trends manifest as isotope effects from deuteration. Using data-driven analysis, we identify three features-molar mass, classical hydrogen density, and classical thermal expansivity-that accurately predict NQEs and facilitate understanding of how characteristics like branching and heteroatom content influence behavior. This work highlights the broad relevance of NQEs in molecular liquids, while also providing a conceptual and practical framework to anticipate their impact.

Science & Technology - Other Topics↗

DOE OSTI2026

Real-time estimators for scattering observables: A full account of finite-volume errors for quantum simulation

The real-time correlators of quantum field theories can be directly probed through new approaches to simulation, such as quantum computing and tensor networks. This provides a new framework for computing scattering observables in lattice formulations of strongly interacting theories, such as lattice quantum chromodynamics. In this paper, we prove that the proposal of real-time estimators of scattering observables is universally applicable to all scattering observables of gapped quantum field theories. All finite-volume errors are exponentially suppressed, and the rate of this suppression is controlled by the regulator considered, namely, a displacement of the spectrum of the theory into the complex plane. A partial restoration of Lorentz symmetry by averaging over different boosts gives an additional suppression of finite volume errors. Our results also apply to the simulation of wave packet scattering, where a similar averaging is performed to construct the wave packets that regulate the finite volume effects. This result represents a necessary key step toward determining a broad class of scattering observables via quantum computing that are currently inaccessible via classical computing. Such observables are relevant for various applications, including hadron spectroscopy, hadron structure, and precision tests of the Standard Model. We also comment on potential applications of our results to traditional computational schemes.

Burbano, Ivan M. [University of California, Berkel↗

NASA NTRS1972

Ground state energy of solid molecular hydrogen at high pressure

The present status of the theoretical equation of state of solid molecular hydrogen is reviewed. Different quantum mechanical calculations by several groups lead to results which generally agree with each other but which disagree systematically with the measured pressure-volume curve at pressures larger than about 3000 atm. A new calculation of this curve is presented including the effect of the anisotropic interaction between H2 molecules within a completely quantum-mechanical formalism. The results show that inclusion of this interaction removes the discrepancy between theory and experiment at high pressures and that a quantum-mechanical treatment is necessary to realize its full effect.

Ebner, C.↗

DOE OSTI2026

How Do You Hear a Quantum Computer Whisper?

Quantum transduction is the process of upconverting microwave quantum signals into optical signals to develop quantum networks through optical fibers outside the dilution refrigerator, enabling connections between quantum technologies on the quantum internet. In this project, upconversion is achieved by directing an optical laser and the microwave quantum signal into an electro-optic bulk crystal. The crystal is housed within a Superconducting Radio Frequency (SRF) cavity designed to maximize the overlap between the microwave field and the crystal volume. In the presence of microwaves, the refractive index of the crystal changes through the Pockels effect. This change in refractive index modifies the propagation of the optical field within the crystal, allowing the quantum information carried by the microwave field to be transferred to the optical field. This study focuses on coupling laser light from suspended waveguide chips into the whispering-gallery modes (WGMs) of the crystal to enable transduction. The coupling efficiency between the optical field in the suspended waveguide and the WGM depends on the position of the laser spot on the crystal. To address this challenge, a feedback-based algorithm is being developed to fine-tune the waveguide position so that the optical signal is coupled efficiently into the crystal. After passing through the crystal, the optical signal is detected by a photodiode connected to an oscilloscope. The algorithm evaluates the coupling quality and iteratively adjusts the waveguide position to maximize coupling efficiency. The expected outcome is an automated waveguide alignment method that improves optical coupling and enables more efficient microwave-to-optical quantum transduction.

Karanastasis, Mihael [Fermilab]↗

DOE OSTI2024

Real-time dynamics of the Schwinger model as an open quantum system with Neural Density Operators

Ab-initio simulations of multiple heavy quarks propagating in a Quark-Gluon Plasma are computationally difficult to perform due to the large dimension of the space of density matrices. This work develops machine learning algorithms to overcome this difficulty by approximating exact quantum states with neural network parametrisations, specifically Neural Density Operators. As a proof of principle demonstration in a QCD-like theory, the approach is applied to solve the Lindblad master equation in the 1 + 1d lattice Schwinger Model as an open quantum system. Neural Density Operators enable the study of in-medium dynamics on large lattice volumes, where multiple-string interactions and their effects on string-breaking and recombination phenomena can be studied. Thermal properties of the system at equilibrium can also be probed with these methods by variationally constructing the steady state of the Lindblad master equation. Scaling of this approach with system size is studied, and numerical demonstrations on up to 32 spatial lattice sites and with up to 3 interacting strings are performed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2026

Effect of metal encapsulation on bulk superconducting properties of niobium thin films used in qubits

Niobium metal occupies nearly 100% of the volume of a typical 2D transmon device. While the aluminum Josephson junction is of utmost importance, maintaining quantum coherence across the entire device means that pair-breaking in Nb leads, capacitive pads, and readout resonators can be a major source of decoherence. The established contributors are surface oxides and hydroxides, as well as absorbed hydrogen and oxygen. Metal encapsulation of freshly grown surfaces with non-oxidizing metals, preferably without breaking the vacuum, is a successful strategy to mitigate these issues. While the positive effects of encapsulation are undeniable, it is important to understand its impact on the macroscopic behavior of niobium films. We present a comprehensive study of the bulk superconducting properties of Nb thin films encapsulated with gold and palladium/gold, and compare them to those of bare Nb films. Magneto-optical imaging, magnetization, resistivity, and London and Campbell penetration depth measurements reveal significant differences in encapsulated samples. Both sputtered, and epitaxial Au-capped films exhibit the highest residual resistivity ratio and superconducting transition temperature, as well as the lowest upper critical field, London penetration depth, and critical current. These results are in good agreement with the microscopic theory of anisotropic normal and superconducting states of Nb. We conclude that pair-breaking in the bulk of niobium films, driven by disorder throughout the film rather than just at the surface, is a significant source of quantum decoherence in transmons. We also conclude that gold capping not only passivates the surface but also affects the properties of the entire film, significantly reducing the scattering rate due to defects likely induced by surface diffusion if the film is not protected immediately after fabrication.

Datta, Amlan [Ames Lab; Iowa State U.]↗

DOE OSTI2024

Noncommutative gauge symmetry in the fractional quantum Hall effect

Abstract We show that a system of particles on the lowest Landau level can be coupled to a probe U(1) gauge field$$ \mathcal{A} $$ A μ in such a way that the theory is invariant under a noncommutative U(1) gauge symmetry. While the temporal component$$ \mathcal{A} $$ A 0 of the probe field is coupled to the projected density operator, the spatial components$$ \mathcal{A} $$ A i are best interpreted as quantum displacements, which distort the interaction potential between the particles. We develop a Seiberg-Witten-type map from the noncommutative U(1) gauge symmetry to a simpler version, which we call “baby noncommutative” gauge symmetry, where the Moyal brackets are replaced by the Poisson brackets. The latter symmetry group is isomorphic to the group of volume preserving diffeomorphisms. By using this map, we resolve the apparent contradiction between the noncommutative gauge symmetry, on the one hand, and the particle-hole symmetry of the half-filled Landau level and the presence of the mixed Chern-Simons terms in the effective Lagrangian of the fractional quantum Hall states, on the other hand. We outline the general procedure which can be used to write down effective field theories which respect the noncommutative U(1) symmetry.

Physics↗

DOE OSTI2024

Transitions To Two-Hadron States From Quantum Chromodynamics

The rich spectrum of hadrons reflects the complexity of interactions between the quarks and gluons confined within them. Most of these hadrons are extremely short-lived and are called resonances. Experimentally, they are observed indirectly through their effects on the energy distribution in scattering experiments. Additionally, the non-perturbative nature of Quantum Chromodynamics (QCD), which governs the dynamics of quarks and gluons, prevents the implementation of known analytical techniques for calculating transition and interaction rates between hadrons. Lattice QCD (LQCD), a numerical implementation of QCD, provides a non-perturbative approach to studying the spectrum, as long as we understand how to account for finite-volume and imaginary-time effects in our calculations. In this dissertation, we present two main results. First, the formalism for extracting the elastic form factors of resonances from LQCD, which is necessary to understand their internal structure. Second, we perform the first numerical calculation of a coupled-channel transition, the timelike form factor of the pion, extending into the inelastic region above the kaon-antikaon threshold, as well as its connection to the spacelike region. These developments open the door for future calculations that explore the non-trivial internal structure of QCD resonances.

Gama, Felipe Ortega↗

DOE OSTI2024

Jets from shocked metal surfaces with grooves: Missing experiments

Many studies have investigated the mass outflows generated when a planar shock transits an imperfect (“defected”) metal surface, where the defects are symmetric triangular or sinusoidal grooves. Yet a fundamental question remains unanswered: how does the quantity of outflow mass and its maximum velocity vary as a function of the groove cross-sectional aspect ratio? We identify two sets of missing experiments that must be addressed to answer the question. The aspect ratio (groove depth over width) is equivalently represented by θ, the cross sectional half angle, or by η 0 k, the amplitude multiplied by an effective wavenumber. Low θ (high η 0 k) grooves comprise the first set of missing experiments, which are necessary to determine the validity of theoretical predictions of the nonlinear regime (η 0 k ≥ 1, θ < 57.5°). The second set of missing experiments are those in which the volume of the groove (or equivalently, the axial cross-sectional area) has been held constant as θ or η 0 k are varied. Such experiments are necessary to independently measure the effects of variations in groove volume and groove aspect ratio on the resulting jets.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS1996

Coupled Structural, Thermal, Phase-change and Electromagnetic Analysis for Superconductors, Volume 2

Described are the theoretical development and computer implementation of reliable and efficient methods for the analysis of coupled mechanical problems that involve the interaction of mechanical, thermal, phase-change and electromag subproblems. The focus application has been the modeling of superconductivity and associated quantum-state phase change phenomena. In support of this objective the work has addressed the following issues: (1) development of variational principles for finite elements, (2) finite element modeling of the electromagnetic problem, (3) coupling of thermel and mechanical effects, and (4) computer implementation and solution of the superconductivity transition problem. The main accomplishments have been: (1) the development of the theory of parametrized and gauged variational principles, (2) the application of those principled to the construction of electromagnetic, thermal and mechanical finite elements, and (3) the coupling of electromagnetic finite elements with thermal and superconducting effects, and (4) the first detailed finite element simulations of bulk superconductors, in particular the Meissner effect and the nature of the normal conducting boundary layer. The theoretical development is described in two volumes. Volume 1 describes mostly formulation specific problems. Volume 2 describes generalization of those formulations.

Felippa, C. A.↗

DOE OSTI2025

Global Gyrokinetic Simulations of Isotope Effects under Ambipolar Electric Fields and Advances Toward Whole-Volume Modeling

We review global gyrokinetic simulation studies on plasma transport in the Large Helical Device using XGC-S. XGC-S is an extended version of X-point Gyrokinetic Code for stellarators and has been progressively verified throughout the code development process. Verification tests of neoclassical transport successfully demonstrate the generation of an ambipolar electric field due to ripple-trapped particles. We perform quasi-linear analyses of the ion temperature gradient mode under the influence of the ambipolar electric field. The results reveal that the ambipolar electric field and the heavy hydrogen component in mixed isotope plasmas can lead to the favorable isotope effect observed in recent deuterium experiments. We also present recent efforts in code development toward whole-volume simulations, including the helical divertor region. A mesh generation scheme based on field-line tracing and the construction of curved surfaces perpendicular to the magnetic field would be promising for global field calculations in the whole-volume simulations.

Basic Plasma Phenomena and Gas Discharges↗

DOE OSTI2024

Three-flavor, full momentum space neutrino spin oscillations in neutron star mergers

In the presence of anisotropic neutrino and antineutrino fluxes, the quantum kinetic equations drive coherent oscillations in neutrino helicity, frequently referred to as spin oscillations. These oscillations depend directly on the absolute mass scale and Majorana phase, but are usually too transient to produce important effects. In this paper we present a full momentum-space analysis of Majorana neutrino spin oscillations in a snapshot of a three-dimensional neutron star merger simulation. We find an interesting angular dependence that allows for that resonant and adiabatic oscillations to occur along specific directions in a large volume of the merger remnant. The solid angle spanned by these directions is extremely narrow in general. We then analyze spin transformation in the presence of flavor transformation by characterizing how the effect's resonance and timescale change during a fast flavor instability. For this analysis, we derive a generalized resonance condition that poses a restrictive requirement for resonance to exist in any flavor channel. Finally, we determine that spin oscillations at all locations in the merger snapshot have a length scale that is too large for significant oscillations to be expected even where there exist resonant and adiabatic directions.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

Timelike meson form factors beyond the elastic region from lattice QCD

We present a calculation of the vector-isovector timelike form factors of the pion and the kaon using lattice quantum chromodynamics. We calculate two-point correlation functions with m π ∼ 280 MeV , extracting both the finite-volume spectrum and matrix elements for these states created from the vacuum by a vector current. After determining the coupled-channel π π , K K ¯ scattering amplitudes, we perform the necessary correction for the significant finite-volume effects present in the current matrix elements, leading to the timelike form factors. We find these to be dominated by the presence of the ρ resonance, and we extract its decay constant by an analytic continuation of the amplitudes to the resonance pole. In addition, the spacelike pion form factor is determined on the same lattice configurations, and a dispersive parametrization is used to simultaneously describe the spacelike and elastic timelike regions. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NASA NTRS1983

Remote sensing of vegetation and soil moisture

Progress in the investigation of problems related to the remote sensing of vegetation and soil moisture is reported. Specific topics addressed include: (1) microwave scattering from periodic surfaces using a rigorous modal technique; (2) combined random rough surface and volume scattering effects; (3) the anisotropic effects of vegetation structures; (4) the application of the strong fluctuation theory to the the study of electromagnetic wave scattering from a layer of random discrete scatterers; and (5) the investigation of the scattering of a plane wave obliquely incident on a half space of densely distributed spherical dielectric scatterers using a quantum mechanical potential approach.

Kong, J. A.↗