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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Optimization using pathwise algorithmic derivatives of electromagnetic shower simulations

Among the well-known methods to approximate derivatives of expectancies computed by Monte-Carlo simulations, averages of pathwise derivatives are often the easiest one to apply. Computing them via algorithmic differentiation typically does not require major manual analysis and rewriting of the code, even for very complex programs like simulations of particle-detector interactions in high-energy physics. However, the pathwise derivative estimator can be biased if there are discontinuities in the program, which may diminish its value for applications. This work integrates algorithmic differentiation into the electromagnetic shower simulation code HepEmShow based on G4HepEm, allowing us to study how well pathwise derivatives approximate derivatives of energy depositions in a sampling calorimeter with respect to parameters of the beam and geometry. We found that when multiple scattering is disabled in the simulation, means of pathwise derivatives converge quickly to their expected values, and these are close to the actual derivatives of the energy deposition. Additionally, we demonstrate the applicability of this novel gradient estimator for stochastic gradient-based optimization in a model example.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Efficient Measurement-Driven Eigenenergy Estimation with Classical Shadows

Quantum algorithms exploiting real-time evolution under a target Hamiltonian have demonstrated remarkable efficiency in extracting key spectral information. However, the broader potential of these methods, particularly beyond ground-state calculations, is underexplored. In this work, we introduce the framework of multiobservable dynamic mode decomposition (MODMD), which combines the observable dynamic mode decomposition (DMD), a measurement-driven eigensolver tailored for near-term implementation, with classical shadow tomography. MODMD leverages random scrambling in the classical shadow technique to construct, with exponentially reduced resource requirements, a signal subspace that encodes rich spectral information. Notably, we replace typical Hadamard-test circuits with a protocol designed to predict low-rank observables, thereby broadening the use of classical shadow tomography for predicting many low-rank observables. We establish theoretical guarantees on the spectral approximation from MODMD, taking into account distinct sources of error. In the ideal case, we prove that the spectral error scales as exp (−Δ⁢𝐸⁢𝑡 max ), where Δ⁢𝐸 is the Hamiltonian spectral gap and 𝑡 max is the maximal simulation time. This analysis provides a rigorous justification of the rapid convergence observed across simulations. To demonstrate the utility of our framework, we consider its application to fundamental tasks, such as determining the low-lying, i.e., ground or excited, energies of representative many-body systems. Our work paves the path for efficient designs of measurement-driven algorithms on near-term and early fault-tolerant quantum devices.

quantum algorithms & computation↗
DOE OSTI2026

Polynomial-time preparation of low-temperature Gibbs states for two-dimensional toric code

In this work, we propose a polynomial-time algorithm for preparing the Gibbs state of the two-dimensional toric code Hamiltonian at any temperature, starting from any initial state, significantly improving upon prior estimates that suggested exponential scaling with inverse temperature. We prove that fast mixing at low temperature for the two-dimensional toric code can be achieved by augmenting local jump operators with simple global jump operators, which enable efficient transitions between logical sectors. To establish tight lower bounds on the spectral gap, we introduce a new reduction method that eventually maps the problem to estimating the spectral gap of a perturbed graph Laplacian on a stair graph. Our proof also shows that the Lindblad dynamics with a digitally implemented low-temperature local Davies generator is able to efficiently drive the quantum state toward the ground state manifold.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Two-Stage Estimation and Variance Modeling for Latency-Constrained Variational Quantum Algorithms

The quantum approximate optimization algorithm (QAOA) has enjoyed increasing attention in noisy, intermediate-scale quantum computing with its application to combinatorial optimization problems. QAOA has the potential to demonstrate a quantum advantage for NP-hard combinatorial optimization problems. As a hybrid quantum-classical algorithm, the classical component of QAOA resembles a simulation optimization problem in which the simulation outcomes are attainable only through a quantum computer. The simulation that derives from QAOA exhibits two unique features that can have a substantial impact on the optimization process: (i) the variance of the stochastic objective values typically decreases in proportion to the optimality gap, and (ii) querying samples from a quantum computer introduces an additional latency overhead. In this paper, we introduce a novel stochastic trust-region method derived from a derivative-free, adaptive sampling trust-region optimization method intended to efficiently solve the classical optimization problem in QAOA by explicitly taking into account the two mentioned characteristics. The key idea behind the proposed algorithm involves constructing two separate local models in each iteration: a model of the objective function and a model of the variance of the objective function. Exploiting the variance model allows us to restrict the number of communications with the quantum computer and also helps navigate the nonconvex objective landscapes typical in QAOA optimization problems. In conclusion, we numerically demonstrate the superiority of our proposed algorithm using the SimOpt library and Qiskit when we consider a metric of computational burden that explicitly accounts for communication costs.

Derivative-free Optimization↗
DOE OSTI2026

Enhancing quantum clocks and sensors with randomization and decoherence

This letter shows how incoherent dynamics can lead to metrological advantages in quantum sensing. The results rely on the fact that incoherent dynamics lead to an additive contribution to the quantum Fisher information about time. Such an additive contribution can reduce the error of optimal estimation protocols, as implied by the quantum Cramér–Rao bound. I characterize regimes in which the estimation of a time interval or a frequency is enhanced by decoherence, thereby identifying cases in which incoherent dynamics serve as a metrological resource. The decoherence processes that yield enhanced precision of quantum sensors can be engineered by randomized Hamiltonian dynamics. I illustrate the results with protocols that display improved sensing of time intervals or global fields by qubit and photonic sensors. Enhanced precision of time intervals is achieved with Hamiltonians that include randomized global parameters. Enhanced precision in field estimation is obtained by randomized sensing times.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Practical Scalability of LuGo: Benchmarking the HHL Algorithm Using an Enhanced QPE Algorithm

The HHL algorithm is a prominent quantum algorithm that offers exponential speedup over its classical counterparts for solving a system of linear equations. However, synthesizing and executing HHL circuits demand significant computational resources from both classical and quantum systems. In this paper, we benchmark the HHL algorithm using the optimized Quantum Phase Estimation (QPE) generation algorithm, LuGo \cite{lu2025lugo}, to enhance its scalability and efficiency. We leverage the National Energy Research Scientific Computing Center's (NERSC) Perlmutter supercomputer to evaluate the scalability of generating HHL circuits and to measure the time to simulate the generated circuits. Additionally, we provide a comprehensive analysis of the algorithm's performance on various state-of-the-art superconducting and trapped-ion quantum devices, including studies on qubit connectivity, fidelity comparisons, and hardware compatibility and robustness. Our results offer preliminary insights into potential practical applications of the HHL algorithm enabled by LuGo and the performance of various types of quantum hardware.

Lu, Chao [ORNL] (ORCID:0000000179346933)↗
DOE OSTI2026

Optimal Coherent Quantum Phase Estimation [Slides]

Many applications of quantum phase estimation (QPE) require it to be implemented coherently and with high confidence. We outline an algorithm that achieves both goals using optimal resources.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Extracting the speed of sound in quark–gluon plasma with ultrarelativistic lead–lead collisions at the LHC

Abstract Ultrarelativistic nuclear collisions create a strongly interacting state of hot and dense quark–gluon matter that exhibits a remarkable collective flow behavior with minimal viscous dissipation. To gain deeper insights into its intrinsic nature and fundamental degrees of freedom, we determine the speed of sound in an extended volume of quark–gluon plasma using lead–lead (PbPb) collisions at a center-of-mass energy per nucleon pair of 5.02 TeV. The data were recorded by the CMS experiment at the CERN LHC and correspond to an integrated luminosity of 0.607 nb −1 . The measurement is performed by studying the multiplicity dependence of the average transverse momentum of charged particles emitted in head-on PbPb collisions. Our findings reveal that the speed of sound in this matter is nearly half the speed of light, with a squared value of 0.241 ± 0.002 ( stat ) ± 0.016 ( syst ) in natural units. The effective medium temperature, estimated using the mean transverse momentum, is 219 ± 8 ( syst ) MeV . The measured squared speed of sound at this temperature aligns precisely with predictions from lattice quantum chromodynamic (QCD) calculations. This result provides a stringent constraint on the equation of state of the created medium and direct evidence for a deconfined QCD phase being attained in relativistic nuclear collisions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Quantum-classical embedding via ghost Gutzwiller approximation for enhanced simulations of correlated electron systems

Simulating correlated materials on present-day quantum hardware remains challenging due to limited quantum resources. Quantum embedding methods offer a promising route by reducing computational complexity through the mapping of bulk systems onto effective impurity models, allowing more feasible simulations on pre- and early-fault-tolerant quantum devices. Here, this work develops a quantum-classical embedding framework based on the ghost Gutzwiller approximation to enable quantum-enhanced simulations of ground-state properties and spectral functions of correlated electron systems. Circuit complexity is analyzed using an adaptive variational quantum algorithm on a statevector simulator, applied to the infinite-dimensional Hubbard model with increasing ghost mode numbers from 3 to 5, resulting in circuit depths growing from 16 to 104. Noise effects are examined using a realistic error model, revealing significant impact on the spectral weight of the Hubbard bands. To mitigate these effects, the Iceberg quantum error detection code is employed, achieving up to 40% error reduction in simulations. Finally, the accuracy of the density matrix estimation and the derived spectral function is benchmarked on IBM and Quantinuum quantum hardware, featuring distinct qubit-connectivity and employing multiple levels of error mitigation techniques.

Chen, I-Chi [Ames Laboratory (AMES), Ames, IA (Uni↗
DOE OSTI2025

Lower bounds on entanglement entropy without twin copy

We discuss the possibility of estimating experimentally the von Neumann entanglement entropy S A v N of a symmetric bipartite quantum system A B by using the basic measurement counts (bitstrings) for a single copy of a prepared state. Using exact diagonalization and analog simulations performed with the publicly available QuEra facilities for chains and ladders of Rydberg atoms, we calculate the Shannon entropy S A B X associated with the bitstrings of adiabatically prepared ground states and the reduced entropies S A X and S B X obtained from the marginal probabilities in A and B . We then calculate the classical mutual information I A B X = S A X + S B X − S A B X , which is a lower bound on S A v N . We show that for a broad range of lattice spacing and detuning, I A B X is typically 20% below S A v N in regions where S A v N is large and a less close bound in regions where S A v N is low. We argue that this use of the easily available bitstrings provides a robust and efficient way to explore empirically the phase diagram of qubit-based quantum simulators and identify critical regions. Published by the American Physical Society 2025

Meurice, Yannick (ORCID:0000000209959694)↗
DOE OSTI2026

Magnetic Response of Excitons and Excitonic Complexes in Defective Hexyl Ammonium Lead Iodide Self-Assembled Quantum Wells

Correlating the magnetic behavior of low-dimensional semiconductors with the chemistry used to form these excitonic materials remains crucial to the development of devices applied to quantum technologies. In this study, we apply large magnetic fields during the collection of low-temperature photoluminescence (PL) to assess the magnetic properties of excitons in hexyl ammonium lead iodide (HA 2 PbI 4 ) self-assembled quantum wells (SAQWs) formed at liquid−liquid interfaces. The effect of incident laser power and temperature was used to assign lower energy features in these samples’ PL spectra to both excitons trapped at defect sites and trions. Measured peaks shifts allow us to estimate coupling between the applied magnetic fields and the charged defect excitons. Our conclusions are supported by density functional theory calculations on supercells of the proposed defective HA 2 PbI 4 SAQW structure. Additionally, we find an anomalous magnetic response from trion states that resembles the behavior of interacting excitonic complexes in similar, quantum-confined materials at low temperatures. These results highlight the crucial role that chemical conditions can play in the magnetic response of 2D semiconductors applied in quantum technologies.

defect chemistry↗
DOE OSTI2025

Diabatic error and propagation of Majorana zero modes in interacting quantum dots systems

Motivated by recent experimental progress in realizing Majorana zero modes (MZMs) using quantum dot systems, we investigate the diabatic errors associated with the movement of those MZMs. The movement is achieved by tuning time-dependent gate potentials applied to individual quantum dots, effectively creating a moving potential wall. To probe the optimized movement of MZMs, we calculate the experimentally accessible time-dependent fidelity and local density-of-states using many-body time-dependent numerical methods. Furthermore, our analysis reveals that an optimal potential wall height is crucial to preserve the well-localized nature of the MZM during its movement. Moreover, we analyze diabatic errors in realistic quantum-dot systems, incorporating the effects of repulsive Coulomb interactions and disorder in both hopping and pairing terms. Additionally, we provide a comparative study of diabatic errors arising from the simultaneous versus sequential tuning of multiple gates during the MZMs movement. Finally, we estimate the timescale required for MZM transfer in a six-quantum-dot system, demonstrating that MZM movement is feasible and can be completed well within the qubit's operational lifetime in practical quantum-dot setups.

Density of states↗
DOE OSTI2025

Entanglement-enhanced ac magnetometry in the presence of Markovian noise

Entanglement is a resource to improve the sensitivity of quantum sensors. In an ideal case, using an entangled state as a probe to detect target fields, we can beat the standard quantum limit by which all classical sensors are bounded. However, since entanglement is fragile against decoherence, it is unclear whether entanglement-enhanced metrology is useful in a noisy environment. Its benefit is indeed limited when estimating the amplitude of dc magnetic fields under the effect of parallel Markovian decoherence, where the noise operator is parallel to the target field. In this paper, on the contrary, we show an advantage to using an entanglement over the classical strategy under the effect of parallel Markovian decoherence when we try to detect ac magnetic fields. We consider a scenario to induce a Rabi oscillation of the qubits with the target ac magnetic fields. Although we can, in principle, estimate the amplitude of the ac magnetic fields from the Rabi oscillation, the signal becomes weak if the qubit frequency is significantly detuned from the frequency of the ac magnetic field. We show that, by using the Greenberger-Horne-Zeilinger (GHZ) states, we can significantly enhance the signal of the detuned Rabi oscillation even under the effect of parallel Markovian decoherence. Further, our method is based on the fact that the interaction time between the GHZ states and ac magnetic fields scales as 1/L to mitigate the decoherence effect, where L is the number of qubits, which contributes to improving the bandwidth of the detectable frequencies of the ac magnetic fields. Our results pave the way for new applications of entanglement-enhanced ac magnetometry.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Quantum computation of stopping power for inertial fusion target design

Stopping power is the rate at which a material absorbs the kinetic energy of a charged particle passing through it—one of many properties needed over a wide range of thermodynamic conditions in modeling inertial fusion implosions. First-principles stopping calculations are classically challenging because they involve the dynamics of large electronic systems far from equilibrium, with accuracies that are particularly difficult to constrain and assess in the warm-dense conditions preceding ignition. Here, we describe a protocol for using a fault-tolerant quantum computer to calculate stopping power from a first-quantized representation of the electrons and projectile. Our approach builds upon the electronic structure block encodings of Su et al. [ PRX Quant. 2 , 040332 (2021)], adapting and optimizing those algorithms to estimate observables of interest from the non-Born–Oppenheimer dynamics of multiple particle species at finite temperature. We also work out the constant factors associated with an implementation of a high-order Trotter approach to simulating a grid representation of these systems. Ultimately, we report logical qubit requirements and leading-order Toffoli costs for computing the stopping power of various projectile/target combinations relevant to interpreting and designing inertial fusion experiments. We estimate that scientifically interesting and classically intractable stopping power calculations can be quantum simulated with roughly the same number of logical qubits and about one hundred times more Toffoli gates than is required for state-of-the-art quantum simulations of industrially relevant molecules such as FeMoco or P450.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

A quantum eigenvalue solver based on tensor networks

Electronic ground states are of central importance in chemical simulations, but have remained beyond the reach of efficient classical algorithms except in cases of weak electron correlation or one-dimensional spatial geometry. We introduce a hybrid quantum-classical eigenvalue solver that constructs a wavefunction ansatz from a linear combination of matrix product states in rotated orbital bases, enabling the characterization of strongly correlated ground states with arbitrary spatial geometry. The energy is converged via a gradient-free generalized sweep algorithm based on quantum subspace diagonalization, with a potentially exponential speedup in the off-diagonal matrix element contractions upon translation into compact quantum circuits of linear depth in the number of qubits. Chemical accuracy is attained in numerical experiments for both a stretched water molecule and an octahedral arrangement of hydrogen atoms, achieving substantially better correlation energies compared to a unitary coupled-cluster benchmark, with orders of magnitude reductions in quantum resource estimates and a surprisingly high tolerance to shot noise. This proof-of-concept study suggests a promising new avenue for scaling up simulations of strongly correlated chemical systems on near-term quantum hardware.

chemistry↗
DOE OSTI2025

Characterization and thermometry of dissipatively stabilized steady states

In this work we study the properties of dissipatively stabilized steady states of noisy quantum algorithms, exploring the extent to which they can be well approximated as thermal distributions, and proposing methods to extract the effective temperature T. We study an algorithm called the relaxational quantum eigensolver (RQE), which is one of a family of algorithms that attempt to find ground states and balance error in noisy quantum devices. In RQE, we weakly couple a second register of auxiliary ‘shadow’ qubits to the primary system in Trotterized evolution, thus engineering an approximate zero-temperature bath by periodically resetting the auxiliary qubits during the algorithm’s runtime. Balancing the infinite temperature bath of random gate error, RQE returns states with an average energy equal to a constant fraction of the ground state. We probe the steady states of this algorithm for a range of base error rates, using several methods for estimating both T and deviations from thermal behavior. In particular, we both confirm that the steady states of these systems are often well-approximated by thermal distributions, and show that the same resources used for cooling can be adopted for thermometry, yielding a fairly reliable measure of the temperature. These methods could be readily implemented in near-term quantum hardware, and for stabilizing and probing Hamiltonians where simulating approximate thermal states is hard for classical computers.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Tensor-polarized parton density in the $N → Δ$ transition

The generalized parton distributions for transitions between baryon states with different masses have a forward limit in which they behave as parton densities (light-front momentum transfer Δ + , Δ T = 0, energy transfer Δ - ≠ 0). These "transition parton densities" can realize spin/isospin quantum numbers not accessible in the ground-state nucleon. The N → Δ transition gives rise to a new parton density proportional to the 1/2 → 3/2 spin transition tensor. Its properties are derived, and its magnitude is estimated in the chiral quark-soliton model based on the large-N c limit of QCD.

Delta isobar↗
DOE OSTI2026

In situ quantum verification of polarization-stabilized optical channels

The active stabilization of polarization channels is a task of growing importance as quantum networks move to deployed demonstrations over existing fiber infrastructure. However, the uniquely strict requirements for high-fidelity qubit transmission complicate the extent to which classical solutions may apply to future quantum networks, particularly in terms of recognizing noise sources present in low-flux, nonunitary channels. Here we introduce an in situ benchmarking approach that augments a classical polarization tracking system, limited to unitary correction, with simultaneously transmitted quantum light for ancilla-assisted process tomography of the full quantum map. Implemented in a quantum local-area network, our method uses the reconstructed map both to validate the classical compensation and to expose noise sources it fails to capture. A sliding measurement window that continuously updates the estimated quantum process further increases sensitivity to rapid channel fluctuations. Our results should unlock new opportunities for in situ channel characterization in quantum-classical coexistence networks.

Stevens, Matthew L [Arizona State University]↗