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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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Depth-Resolved X-Ray Nanoimaging of Coherent and Incoherent Energy Transport in Silicon Carbide

Understanding lattice dynamics is crucial for optimizing the process of creating functional structures, such as laser writing of color-center defects. However, existing structural probes have difficulty measuring structural dynamics with submicrometer depth sensitivity. Here, in this study, a depth-resolved ultrafast X-ray nanodiffraction technique is developed to track the lattice dynamics of silicon carbide (SiC) in three dimensions. Upon laser excitation of an aluminum layer that acts as a heat and strain transducer, a specular Bragg peak of SiC shows an overall increase in the X-ray diffraction intensity rather than a peak shift. The relaxation dynamics of the increased intensity are significantly different when probed on and off the Bragg peak. The fast subnanosecond relaxation probed at the maximum of the Bragg peak is a result of the propagation of a coherent strain wave along the depth direction, while a slow relaxation probed at the wings of the Bragg peak reflects a localized incoherent lattice heating. To further visualize these processes, spatiotemporal maps were obtained by scanning the relative position and delay between the laser pump and X-ray probe beams, which capture the propagation of the strain wave, as well as a stationary structural distortion close to the aluminum/SiC interface. These depth-resolved structural measurements disentangle energy dissipation mechanisms in laser-excited SiC, and they open opportunities for finer control of, for example, the formation of optically addressable defect complexes central to quantum information applications.

X-ray nanodiffraction↗
DOE OSTI2024

Graph states of atomic ensembles engineered by photon-mediated entanglement

Abstract Graph states are a broad family of entangled quantum states, each defined by a graph composed of edges representing the correlations between subsystems. Such states constitute versatile resources for quantum computation and quantum-enhanced measurement. Their generation and engineering require a high level of control over entanglement. Here we report on the generation of continuous-variable graph states of atomic spin ensembles, which form the nodes of the graph. We program the entanglement structure encoded in the graph edges by combining global photon-mediated interactions in an optical cavity with local spin rotations. By tuning the entanglement between two subsystems, we either localize correlations within each subsystem or enable Einstein–Podolsky–Rosen steering—a strong form of entanglement that enables the extraction of precise information from one subsystem through measurements on the other. We further engineer a four-mode square graph state, highlighting the flexibility of our approach. Our method is scalable to larger and more complex graphs, laying groundwork for measurement-based quantum computation and advanced protocols in quantum metrology.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Complex Langevin and other approaches to the sign problem in quantum many-body physics

In this work, we review the theory and applications of complex stochastic quantization to the quantum many-body problem. Along the way, we present a brief overview of a number of ideas that either ameliorate or in some cases altogether solve the sign problem, including the classic reweighting method, alternative Hubbard–Stratonovich transformations, dual variables (for bosons and fermions), Majorana fermions, density-of-states methods, imaginary asymmetry approaches, and Lefschetz thimbles. We discuss some aspects of the mathematical underpinnings of conventional stochastic quantization, provide a few pedagogical examples, and summarize open challenges and practical solutions for the complex case. Finally, we review the recent applications of complex Langevin to quantum field theory in relativistic and nonrelativistic quantum matter, with an emphasis on the nonrelativistic case.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Harnessing Quantum Computing for Energy Materials: Opportunities and Challenges

Developing high-performance materials is critical for diverse energy applications to increase efficiency, improve sustainability and reduce costs. Classical computational methods have enabled important breakthroughs in energy materials development, but they face scaling and time-complexity limitations, particularly for high-dimensional or strongly correlated material systems. Quantum computing (QC) promises to offer a paradigm shift by exploiting quantum bits with their superposition and entanglement to address challenging problems intractable for classical approaches. This Perspective discusses the opportunities in leveraging QC to advance energy materials research and the challenges QC faces in solving complex and high-dimensional problems. We present cases on how QC, when combined with classical computing methods, can be used for the design and simulation of practical energy materials. We also outline the outlook for error-corrected, fault-tolerant QC capable of achieving predictive accuracy and quantum advantage for complex material systems.

Algorithms↗
DOE OSTI2020

Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems

Over the last few years, extraordinary advances in experimental and theoretical tools have allowed us to monitor and control matter at short time and atomic scales with a high degree of precision. An appealing and challenging route toward engineering materials with tailored properties is to find ways to design or selectively manipulate materials, especially at the quantum level. To this end, having a state-of-the-art ab initio computer simulation tool that enables a reliable and accurate simulation of light-induced changes in the physical and chemical properties of complex systems is of utmost importance. The first principles real-space-based Octopus project was born with that idea in mind, i.e., to provide a unique framework that allows us to describe non-equilibrium phenomena in molecular complexes, low dimensional materials, and extended systems by accounting for electronic, ionic, and photon quantum mechanical effects within a generalized time-dependent density functional theory. This article aims to present the new features that have been implemented over the last few years, including technical developments related to performance and massive parallelism. We also describe the major theoretical developments to address ultrafast light-driven processes, such as the new theoretical framework of quantum electrodynamics density-functional formalism for the description of novel light–matter hybrid states. Those advances, and others being released soon as part of the Octopus package, will allow the scientific community to simulate and characterize spatial and time-resolved spectroscopies, ultrafast phenomena in molecules and materials, and new emergent states of matter (quantum electrodynamical-materials).

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Determination of Multimode Motional Quantum States in a Trapped Ion System

Trapped atomic ions are a versatile platform for studying interactions between spins and bosons by coupling the internal states of the ions to their motion. Measurement of complex motional states with multiple modes is challenging, because all motional state populations can only be measured indirectly through the spin state of ions. Here we present a general method to determine the Fock state distributions and to reconstruct the density matrix of an arbitrary multimode motional state. Further, we experimentally verify the method using different entangled states of multiple radial modes in a five-ion chain. This method can be extended to any system with Jaynes-Cummings-type interactions.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Revealing Possible Coherence Limiting Sources in Superconducting Qubit with Advanced Electron Microscopy

Superconducting materials hold great potential for solid-state quantum computing. Their fabrication relies on established semiconductor fabrication techniques, such as thin film deposition and lithography, but the complex processing steps can result in defects at the qubits' interfaces and surfaces that can negatively impact coherence time. To improve superconducting qubit performance, it is essential to understand the structural features, at the atomic scale, that may act as sources of decoherence limiting factor in both the Josephson junction (JJ) and resonators, which are key components of superconducting qubit. This talk will present our recent studies on the microstructures in a 2D-transmon, with an emphasis on the JJ. For this research, a combination of advanced microscopy techniques, including high-resolution (S)TEM imaging, and spectroscopy (EDS and EELS) are used to identify possible coherence-limiting defects or structural features.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2018

A Blueprint for Demonstrating Quantum Supremacy with Superconducting Qubits

Long coherence times and high fidelity control recently achieved in scalable superconducting circuits paved the way for the growing number of experimental studies of many-qubit quantum coherent phenomena in these devices. Albeit full implementation of quantum error correction and fault tolerant quantum computation remains a challenge the near term pre-error correction devices could allow new fundamental experiments despite inevitable accumulation of errors. One such open question foundational for quantum computing is achieving the so called quantum supremacy, an experimental demonstration of a computational task that takes polynomial time on the quantum computer whereas the best classical algorithm would require exponential time and/or resources. It is possible to formulate such a task for a quantum computer consisting of less than a 100 qubits. The computational task we consider is to provide approximate samples from a non-trivial quantum distribution. This is a generalization for the case of superconducting circuits of ideas behind boson sampling protocol for quantum optics introduced by Arkhipov and Aaronson. In this presentation we discuss a proof-of-principle demonstration of such a sampling task on a 9-qubit chain of superconducting gmon qubits developed by Google. We discuss theoretical analysis of the driven evolution of the device resulting in output approximating samples from a uniform distribution in the Hilbert space, a quantum chaotic state. We analyze quantum chaotic characteristics of the output of the circuit and the time required to generate a sufficiently complex quantum distribution. We demonstrate that the classical simulation of the sampling output requires exponential resources by connecting the task of calculating the output amplitudes to the sign problem of the Quantum Monte Carlo method. We also discuss the detailed theoretical modeling required to achieve high fidelity control and calibration of the multi-qubit unitary evolution in the device. We use a novel cross-entropy statistical metric as a figure of merit to verify the output and calibrate the device controls. Finally, we demonstrate the statistics of the wave function amplitudes generated on the 9-gmon chain and verify the quantum chaotic nature of the generated quantum distribution. This verifies the implementation of the quantum supremacy protocol.

Kechedzhi, Kostyantyn↗
DOE OSTI2021

Quantum phase transitions in long-range interacting hyperuniform spin chains in a transverse field

Hyperuniform states of matter are characterized by anomalous suppression of long-wavelength density fluctuations. While most of the interesting cases of disordered hyperuniformity are provided by complex many-body systems such as liquids or amorphous solids, classical spin chains with certain long-range interactions have been shown to demonstrate the same phenomenon. Such spin-chain systems are ideal models for exploring the effects of quantum mechanics on hyperuniformity. It is well-known that the transverse field Ising model shows a quantum phase transition (QPT) at zero temperature. Under the quantum effects of a transverse magnetic field, classical hyperuniform spin chains are expected to lose their hyperuniformity. High-precision simulations of these cases are complicated because of the presence of highly nontrivial long-range interactions. We perform an extensive analysis of these systems using density matrix renormalization group simulations to study the possibilities of phase transitions and the mechanism by which they lose hyperuniformity. Even for a spin chain of length 30, we see discontinuous changes in properties like the “τ order metric” of the ground state, the measure of hyperuniformity, and the second cumulant of the total magnetization along the x-direction, all suggestive of first-order QPTs. An interesting feature of the phase transitions in these disordered hyperuniform spin chains is that, depending on the parameter values, the presence of a transverse magnetic field may lead remarkably to an increase in the order of the ground state as measured by the “τ order metric,” even if hyperuniformity is lost. Therefore, it would be possible to design materials to target specific novel quantum behaviors in the presence of a transverse magnetic field. Our numerical investigations suggest that these spin chains can show no more than two QPTs. We further analyze the long-range interacting spin chains via the Jordan-Wigner mapping onto a system of spinless fermions, showing that under the pairwise-interaction approximation and a mean-field treatment, there can be at most two quantum phase transitions. Here, based on these numerical and theoretical explorations, we conjecture that for spin chains with long-range pair interactions that have convergent cosine transforms, there can be a maximum of two quantum phase transitions at zero temperature.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Nonequilibrium renormalization group fixed points of the quantum clock chain and the quantum Potts chain

In this work, we derive an exact renormalization group recursion relation for the Loschmidt amplitude of the quantum Q-state clock model and the quantum Q-state Potts model in one dimension. The renormalization group flow is discussed in detail. The fixed points of the renormalization group flow are found to be complex in general. These fixed points control the dynamical phases of the two models, giving rise to nonanalyticities in its Loschmidt rate function, for both the pure and the disordered system. For the quench protocols studied, dynamical quantum phase transitions are found to occur in the clock model for all Qs considered, while in the Potts model, they only occur when Q < 4 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Harnessing Intermolecular Interactions to Promote Long-Lived Photoinduced Charge Separation from Copper Phenanthroline Chromophores

In this study, facilitating photoinduced electron transfer (PET) while minimizing rapid charge-recombination processes to produce a long-lived charge-separated (CS) state represents a primary challenge associated with achieving efficient solar fuel production. Natural photosynthetic systems employ intermolecular interactions to arrange the electron-transfer relay in reaction centers and promote a directional flow of electrons. This work explores a similar tactic through the synthesis and ground- and excited-state characterization of two Cu(I)bis(phenanthroline) chromophores with homoleptic and heteroleptic coordination geometries and which are functionalized with negatively charged sulfonate groups. The addition of sulfonate groups enables solubility in pure water, and it also induces assembly with the dicationic electron acceptor methyl viologen (MV 2+ ) via bimolecular, dynamic electrostatic interactions. The effect of the sulfonate groups on the ground- and excited-state properties was evaluated by comparison with the unsulfonated analogues in 1:1 acetonitrile/water. The excited-state lifetimes for all sulfonated complexes are similar to what we expect from previous literature, with the exception of the sulfonated heteroleptic complex whose metal-to-ligand charge-transfer (MLCT) lifetime in water has two components that are fit to 10 and 77 ns. For the sulfonated complexes, we detected reduced MV +$\bullet$ in both solvent environments following MLCT excitation, but control measurements in 1:1 acetonitrile/water with the unsulfonated analogues showed no PET to MV 2+ , indicating that electrostatically driven supramolecular assemblies of the sulfonated complexes with MV 2+ facilitate the observed PET. Additionally, the strength of the intermolecular interactions driving the formation of these assemblies changes drastically with the solvent environment. In 1:1 acetonitrile/water, PET occurred from both sulfonated complexes with quantum yields (Φ ET ) of 2-3% but increased to a remarkable 98% for the sulfonated heteroleptic complex with a 3 μs CS-state lifetime in water.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Time-reversal of an unknown quantum state

For decades, researchers have sought to understand how the irreversibility of the surrounding world emerges from the seemingly time-symmetric, fundamental laws of physics. Quantum mechanics conjectured a clue that final irreversibility is set by the measurement procedure and that the time-reversal requires complex conjugation of the wave function, which is overly complex to spontaneously appear in nature. Building on this Landau-Wigner conjecture, it became possible to demonstrate that time-reversal is exponentially improbable in a virgin nature and to design an algorithm artificially reversing a time arrow for a given quantum state on the IBM quantum computer. However, the implemented arrow-of-time reversal embraced only the known states initially disentangled from the thermodynamic reservoir. Here we develop a procedure for reversing the temporal evolution of an arbitrary unknown quantum state. This opens the route for general universal algorithms sending temporal evolution of an arbitrary system backward in time.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Operator-level quantum acceleration of non-logconcave sampling

Sampling from probability distributions of the form 𝝈 ∝ e −𝜷V , where V is a continuous potential, is a fundamental task across physics, chemistry, biology, computer science, and statistics. However, when V is nonconvex, the resulting distribution becomes non-logconcave, and classical methods such as Langevin dynamics often exhibit poor performance. We introduce a quantum algorithm that provably accelerates a broad class of continuous-time sampling dynamics. For Langevin dynamics, our method encodes the target Gibbs measure into the amplitudes of aquantum state, identified as the kernel of a block matrix derived from a factorization of the Witten Laplacian operator. This connection enables Gibbs sampling via singular value thresholding and yields up to a quartic quantum speedup over best-knownclassical Langevin-based methods in the non-logconcave setting. Building on this framework, we further develop the first quantum algorithm that accelerates replica exchange Langevin diffusion, a widely used method for sampling from complex, rugged energy landscapes.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

String Phase in an Artificial Spin Ice

Abstract One-dimensional strings of local excitations are a fascinating feature of the physical behavior of strongly correlated topological quantum matter. Here we study strings of local excitations in a classical system of interacting nanomagnets, the Santa Fe Ice geometry of artificial spin ice. We measured the moment configuration of the nanomagnets, both after annealing near the ferromagnetic Curie point and in a thermally dynamic state. While the Santa Fe Ice lattice structure is complex, we demonstrate that its disordered magnetic state is naturally described within a framework of emergent strings. We show experimentally that the string length follows a simple Boltzmann distribution with an energy scale that is associated with the system’s magnetic interactions and is consistent with theoretical predictions. The results demonstrate that string descriptions and associated topological characteristics are not unique to quantum models but can also provide a simplifying description of complex classical systems with non-trivial frustration.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Floquet Engineering of Interactions and Entanglement in Periodically Driven Rydberg Chains

Neutral atom arrays driven into Rydberg states constitute a promising approach for realizing programmable quantum systems. Enabled by strong interactions associated with Rydberg blockade, they allow for simulation of complex spin models and quantum dynamics. We introduce a new Floquet engineering technique for systems in the blockade regime that provides control over novel forms of interactions and entanglement dynamics in such systems. Our approach is based on time-dependent control of Rydberg laser detuning and leverages perturbations around periodic many-body trajectories as resources for operator spreading. These time-evolved operators are utilized as a basis for engineering interactions in the effective Hamiltonian describing the stroboscopic evolution. As an example, we show how our method can be used to engineer strong spin exchange, consistent with the blockade, in a one-dimensional chain, enabling the exploration of gapless Luttinger liquid phases. In addition, we demonstrate that combining gapless excitations with Rydberg blockade can lead to dynamic generation of large-scale multipartite entanglement. Experimental feasibility and possible generalizations are discussed.

Floquet systems↗
DOE OSTI2021

Microstate distinguishability, quantum complexity, and the eigenstate thermalization hypothesis

In this work, we use quantum complexity theory to quantify the difficulty of distinguishing eigenstates obeying the eigenstate thermalization hypothesis (ETH). After identifying simple operators with an algebra of low-energy observables and tracing out the complementary high-energy Hilbert space, the ETH leads to an exponential suppression of trace distance between the coarse grained eigenstates. Conversely, we show that an exponential hardness of distinguishing between states implies ETH-like matrix elements. Finally, the BBBV lower bound on the query complexity of Grover search then translates directly into a complexity-theoretic statement lower bounding the hardness of distinguishing these reduced states

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗