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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 OSTI2025

Repositioning Quantum Cellular Automata for Dependable Quantum-Classical Systems

Quantum Cellular Automata (QCA) provides a structured model of distributed quantum computation with inherent locality and regularity properties that are suited to dependable execution. However, QCA remain largely absent from discussions on reproducibility, fault management, and orchestration in heterogeneous quantum-classical systems. We propose a dual-axis framework that situates QCA within both computation and physical realizability, revealing regions where robust, scalable, and hardware-constrained quantum dynamics may reside. By revisiting prior results through the lens of reproducibility and architecture resilience, we suggest that QCA offers a potential substrate for benchmarking and system-level co-design.

Stapleton, Nicholas [ORNL] (ORCID:0000000335305325↗
DOE OSTI2025

Nonlocal Coherent Optical Nonlinearities of a Macroscopic Quantum System

The optical responses of solids are typically understood to be local in space. Whether locality holds for the optical response of a macroscopic quantum system has, however, been largely unexplored. Here, we use multidimensional coherent spectroscopy at the optical diffraction limit to demonstrate nonlocal optical nonlinearities in a semiconductor microcavity. In conclusion, these nonlocal optical responses are both coherent and quantum in nature, deriving from the macroscopic length scale of confined exciton-polariton wave functions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Influence of Markovianity and self-consistency on time-resolved spectral functions of driven quantum systems

We present a systematic comparison of the real-time Dyson expansion (RTDE) with established nonequilibrium Green's function (GF) approaches for simulating driven, interacting quantum systems. Focusing on density matrix dynamics, time-off-diagonal GFs, and time-resolved photoemission spectra, we benchmark RTDE against fully self-consistent Kadanoff-Baym equation (KBE) calculations, the generalized Kadanoff-Baym ansatz, and exact diagonalization for small systems using second-order many-body perturbation theory. Using a driven two-band Hubbard model, we show that mean-field single-particle density matrix trajectories provide a reliable baseline for RTDE across a broad range of interaction strengths and excited-carrier populations. Further, RTDE accurately captures correlation effects in the GFs, including long-lived oscillations and revivals that are strongly suppressed by the overdamping inherent to self-consistent KBE schemes. As a consequence, RTDE resolves rich nonequilibrium spectral structure in time-resolved photoemission, such as interaction- and population-dependent quasiparticle splittings and band gap renormalization, which are largely washed out in self-consistent approaches yet are present in exact solutions. Furthermore, our results demonstrate that RTDE bridges the gap between mean-field propagation and full two-time KBE simulations, retaining favorable linear scaling while capturing essential dynamical correlations relevant for ultrafast spectroscopy.

Electronic structure↗
DOE OSTI2020

Optimal control of coupled quantum systems based on the first-order Magnus expansion: Application to multiple dipole-dipole-coupled molecular rotors

This paper presents a method for performing approximate optimal control simulations for quantum systems with multiple coupled degrees of freedom. In this work, the time evolution is simulated using the first-order Magnus expansion in the interaction picture, where the couplings between different degrees of freedom are treated as the perturbation. A numerical implementation procedure is presented that leverages upon pairwise couplings and the separability of the zeroth-order time evolution operator to achieve a reduced computational cost, which is analyzed with respect to the number of degrees of freedom. The formulation is compatible with gradient-free methods to optimize the control field, and a stochastic hill climbing algorithm is adopted for this purpose. As illustrations, optimal control simulations are performed for systems of two and three dipole-dipole-coupled molecular rotors under the influence of a control field. For the two-rotor system, the field is optimized to achieve either orientation or entanglement objectives. For the three-rotor system, the field is optimized either to orient all three rotors in the same direction or to orient one rotor in a particular direction while the other two rotors point in the opposite direction.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Quantum system dynamics with a weakly nonlinear Josephson junction bath

Here, we investigate the influence of a weakly nonlinear Josephson bath consisting of a chain of Josephson junctions on the dynamics of a small quantum system (LC oscillator). Focusing on the regime where the charging energy is the largest energy scale, we perturbatively calculate the correlation function of the Josephson bath to the leading order in the Josephson energy divided by the charging energy while keeping the cosine potential exactly. When the variation of the charging energy along the chain ensures fast decay of the bath correlation function, the dynamics of the LC oscillator that is weakly and capacitively coupled to the Josephson bath can be solved through the Markovian master equation. We establish a duality relation for the Josephson bath between the regimes of large charging and Josephson energies, respectively. The results can be applied to cases where the charging energy either is nonuniformly engineered or disordered in the chain. Furthermore, we find that the Josephson bath may become non-Markovian when the temperature is increased beyond the zero-temperature limit in that the bath correlation function gets shifted by a constant and does not decay with time.

1-dimensional systems↗
DOE OSTI2020

Open quantum systems and Schwinger-Keldysh holograms

We initiate the study of open quantum field theories using holographic methods. Specifically, we consider a quantum field theory (the system) coupled to a holographic field theory at finite temperature (the environment). We investigate the effects of integrating out the holographic environment with an aim of obtaining an effective dynamics for the resulting open quantum field theory. The influence functionals which enter this open effective action are determined by the real-time (Schwinger-Keldysh) correlation functions of the holographic thermal environment. To evaluate the latter, we exploit recent developments, wherein the semiclassical gravitational Schwinger-Keldysh saddle geometries were identified as complexified black hole spacetimes. We compute real-time correlation functions using holographic methods in these geometries, and argue that they lead to a sensible open effective quantum dynamics for the system in question, a question that hitherto had been left unanswered. In addition to shedding light on open quantum systems coupled to strongly correlated thermal environments, our results also provide a principled computation of Schwinger-Keldysh observables in gravity and holography. In particular, these influence functionals we compute capture both the dissipative physics of black hole quasi- normal modes, as well as that of the fluctuations encoded in outgoing Hawking quanta, and interactions between them. We obtain results for these observables at leading order in a low frequency and momentum expansion in general dimensions, in addition to determining explicit results for two dimensional holographic CFT environments.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Quantum Quench Dynamics–Crossover Phenomena in Nonequilibrium Correlated Quantum Systems (Final Technical Report)

In this project we have developed analytical and numerical tools to study the interplay between interactions, dimensionality, fluctuations and disorder in quantum impurity systems. We have studied the transient dynamics following a quench, i.e. the sudden change in a control variable of the model Hamiltonian, which offers a unique way to examine the system’s spatial, temporal and energetic structure. Specifically, we have investigated how crossover scales, i.e. given by Kondo couplings, are affected by disorder. We have addressed a wide range of phenomena, such as the effects of static disorder on dynamical screening of magnetic impurities, and the influence of a fully time-fluctuating bath environment on the dephasing of system qubits. We have found that many of these systems exhibit fascinating counterintuitive behavior, such as e.g. the possibility of asymptotic unitary time evolution in specifically conditioned system-bath Hamiltonians. From a technical point of view, we have developed a supersymmetric formalism to analyze scaling functions of disordered quantum impurity spin chains, we generalized the strong-coupling real-space renormalization group method to probe the quench dynamics of higher-dimensional quantum impurity systems, and we devised a master equation approach that included the effects of a fully fluctuating environment. This way, we have addressed a very broad spectrum of transient phenomena in quantum impurity systems, with disorder ranging from the quenched to the annealed limit.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
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 OSTI2021

Fermion Pair Dynamics in Open Quantum Systems

Three-body decay is a rare decay mode observed in a handful of unbound rare isotopes. The angular and energy correlations between emitted nucleons are of particular interest, as they provide invaluable information on the interplay between structure and reaction aspects of the nuclear open quantum system. To study the mechanism of two-nucleon emission, we developed a time-dependent approach that allows us to probe emitted nucleons at long times and large distances. We successfully benchmarked the new method against the Green’s function approach and applied it to low-energy two-proton and two-neutron decays. In particular, we studied the interplay between initial-state nucleon-nucleon correlations and final-state interaction. We demonstrated that the time evolution of the two-nucleon wave function is strongly impacted by the diproton/dineutron dynamics and that the correlations between emitted nucleons provide invaluable information on the dinucleon structure in the initial state.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Quarkonium Polarization Kinetic Equation from Open Quantum Systems and Effective Field Theories

Recent measurements of polarization phenomena in relativistic heavy ion collisions have aroused a great interest in understanding dynamical spin evolution of the QCD matter. In particular, the spin alignment signature of J/ψ has been recently observed in Pb-Pb collisions at LHC, which may infer nontrivial spin transport of quarkonia in quark gluon plasmas. Motivated by this, we study the spin-dependent in-medium dynamics of quarkonia by using the potential nonrelativistic QCD (pNRQCD) and the open quantum system framework. By applying the Markovian approximation and Wigner transformation, we systematically derive the Boltzmann transport equation for vector quarkonia with polarization dependence in the quantum optical limit. As opposed to the previous study for the spin-independent case where the collision terms depend on chromoelectric correlators, the new kinetic equation incorporates gauge invariant correlators of chromomagnetic fields that determine the recombination and dissociation terms with polarization dependence at the order we are working in the multipole expansion. In the quantum Brownian motion limit, the Lindblad equation with new transport coefficients defined in terms of the chromomagnetic field correlators have also been derived. Our formalism is generic and valid for both weakly-coupled and strongly-coupled quark gluon plasmas. It may be further applied to study spin alignment of vector quarkonia in heavy ion collisions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Toward quantum computing for high-energy excited states in molecular systems: quantum phase estimations of core-level states

This paper explores the utility of the quantum phase estimation (QPE) in calculating high-energy excited states characterized by promotions of electrons occupying inner energy shells. These states have been intensively studied over the last few decades especially in supporting the experimental effort at light sources. Results obtained with the QPE are compared with various high-accuracy many-body techniques developed to describe core-level states. The feasibility of the quantum phase estimator in identifying classes of challenging shake-up states characterized by the presence of higher-order excitation effects is also discussed.

Bauman, Nicholas P.↗
DOE OSTI2024

Accurate numerical simulations of open quantum systems using spectral tensor trains

Decoherence between qubits is a major bottleneck in quantum computations. Decoherence results from intrinsic quantum and thermal fluctuations as well as noise in the external fields that perform the measurement and preparation processes. With prescribed colored noise spectra for intrinsic and extrinsic noise, we present a numerical method, Quantum Accelerated Stochastic Propagator Evaluation (Q-ASPEN), to solve the time-dependent noise-averaged reduced density matrix in the presence of intrinsic and extrinsic noise. Q-ASPEN is arbitrarily accurate and can be applied to provide estimates for the resources needed to error-correct quantum computations. We employ spectral tensor trains, which combine the advantages of tensor networks and pseudospectral methods, as a variational ansatz to the quantum relaxation problem and optimize the ansatz using methods typically used to train neural networks. Here, the spectral tensor trains in Q-ASPEN make accurate calculations with tens of quantum levels feasible. We present benchmarks for Q-ASPEN on the spin-boson model in the presence of intrinsic noise and on a quantum chain of up to 32 sites in the presence of extrinsic noise. In our benchmark, the memory cost of Q-ASPEN scales as a low-order polynomial in the size of the system once the number of system states surpasses the number of basis functions used in the spectral expansion.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Enhancing Coherence Limits in Superconducting Quantum Systems for Computing and Sensing

This talk will highlight recent efforts at the SQMS Center to develop qudit-based quantum computing architectures using superconducting three-dimensional (3D) cavities, as well as the use of these ultra-coherent cavities for quantum sensing. I will present systematic studies of materials and devices aimed at identifying and mitigating the dominant sources of decoherence—including two-level systems (TLS), quasiparticles, and other noise mechanisms—in both transmons and 3D cavities. These investigations include microwave loss characterization of niobium, tantalum, aluminum, their native oxides, and substrate materials such as silicon and sapphire. By combining measurements on qubits and cavities, we disentangle subsystem-specific loss mechanisms and establish a hierarchy of mitigation strategies, leading to transmon coherence times exceeding one millisecond. I will also discuss studies of quasiparticle dynamics, including quasiparticle bursts observed in qubits operated both above ground and at the Gran Sasso underground laboratory, and the observation that applied magnetic fields can suppress temporal T₁ fluctuations. Building on these advances, we demonstrate a record-coherence two-cell cavity-qudit system with coherence times exceeding 20 milliseconds. Leveraging tunable sideband interactions together with error-resilient protocols, including measurement-based error correction and post-selection, we achieve high-fidelity quantum state control, including the preparation of Fock states up to N=20 with fidelities above 95% and the generation of high-fidelity two-mode entangled states. Finally, I will discuss how these ultra-coherent quantum systems are enabling emerging quantum sensing applications, including searches for dark matter and gravitational waves.

Roy, Tanay [Fermilab] (ORCID:000000019442862X)↗
DOE OSTI2024

Dark states of electrons in a quantum system with two pairs of sublattices

A quantum state of matter that is forbidden to interact with photons and is therefore undetectable by spectroscopic means is called a dark state. This basic concept can be applied to condensed matter where it suggests that a whole band of quantum states could be undetectable across a full Brillouin zone. Here we report the discovery of such condensed-matter dark states in palladium diselenide as a model system that has two pairs of sublattices in the primitive cell. By using angle-resolved photoemission spectroscopy, we find valence bands that are practically unobservable over the whole Brillouin zone at any photon energy, polarization and scattering plane. Our model shows that two pairs of sublattices located at half-translation positions and related by multiple glide-mirror symmetries make their relative quantum phases polarized into only four kinds, three of which become dark due to double destructive interference. This mechanism is generic to other systems with two pairs of sublattices, and we show how the phenomena observed in cuprates, lead halide perovskites and density wave systems can be resolved by the mechanism of dark states. Our results suggest that the sublattice degree of freedom, which has been overlooked so far, should be considered in the study of correlated phenomena and optoelectronic characteristics.

electronic properties and materials↗
DOE OSTI2020

Early-Time Exponential Instabilities in Nonchaotic Quantum Systems

The majority of classical dynamical systems are chaotic and exhibit the butterfly effect: a minute change in initial conditions has exponentially large effects later on. But this phenomenon is difficult to reconcile with quantum mechanics. One of the main goals in the field of quantum chaos is to establish a correspondence between the dynamics of classical chaotic systems and their quantum counterparts. In isolated systems in the absence of decoherence, there is such a correspondence in dynamics, but it usually persists only over a short time window, after which quantum interference washes out classical chaos. In this work, we demonstrate that quantum mechanics can also play the opposite role and generate exponential instabilities in classically nonchaotic systems within this early-time window. Our calculations employ the out-of-time-ordered correlator (OTOC)—a diagnostic that reduces to the Lyapunov exponent in the classical limit but is well defined for general quantum systems. We show that certain classically nonchaotic models, such as polygonal billiards, demonstrate a Lyapunov-like exponential growth of the OTOC at early times with Planck’s-constant-dependent rates. This behavior is sharply contrasted with the slow early-time growth of the analog of the OTOC in the systems’ classical counterparts. These results suggest that classical-to-quantum correspondence in dynamics is violated in the OTOC even before quantum interference develops.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Delocalized Excitation Transfer in Open Quantum Systems with Long-Range Interactions

The interplay between coherence and system-environment interactions is at the basis of a wide range of phenomena, from quantum information processing to charge and energy transfer in molecular systems, biomolecules, and photochemical materials. In this work, we use a Frenkel exciton model with long-range interacting qubits coupled to a damped collective bosonic mode to investigate vibrationally assisted transfer processes in donor-acceptor systems featuring internal substructures analogous to light-harvesting complexes. We find that certain delocalized excitonic states maximize the transfer rate and that the entanglement is preserved during the dissipative transfer over a wide range of parameters. We investigate the reduction in transfer caused by static disorder, white noise, and finite temperature and study how transfer efficiency scales as a function of the number of dimerized monomers and the component number of each monomer, finding which excitonic states lead to optimal transfer. Finally, we provide a realistic experimental setting to realize this model in analog trapped-ion quantum simulators. Analog quantum simulation of systems comprising many and increasingly complex monomers could offer valuable insights into the design of light-harvesting materials, particularly in the nonperturbative intermediate parameter regime examined in this study, where classical simulation methods are resource intensive.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗