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Results for “Distributed quantum computing”

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 649 records · Page 36
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Numerical study of variable density turbulence interaction with a normal shock wave

Accurate numerical simulations of shock–turbulence interaction (STI) are conducted with a hybrid monotonicity-preserving–compact-finite-difference scheme for a detailed study of STI in variable density flows. Theoretical and numerical assessments of data confirm that all turbulence scales as well as the STI are well captured by the computational method. Linear interaction approximation (LIA) convergence tests conducted with the shock-capturing simulations exhibit a similar trend of converging to LIA predictions to shock-resolving direct numerical simulations (DNS). The effects of density variations on STI are studied by comparing the results corresponding to an upstream multi-fluid mixture with the single-fluid case. Here the results show that for the current parameter ranges, the turbulence amplification by the normal shock wave is much higher and the reduction in turbulence length scales is more significant when strong density variations exist. Turbulent mixing enhancement by the shock is also increased and stronger mixing asymmetry in the postshock region is observed when there is significant density variation. The turbulence structure is strongly modified by the shock wave, with a differential distribution of turbulent statistics in regions having different densities. The dominant mechanisms behind the variable density STI are identified by analysing the transport equations for the Reynolds stresses, vorticity, normalized mass flux and density specific volume covariance.

42 ENGINEERING↗
DOE OSTI2025

Dual-unitary shadow tomography

We introduce a classical shadow tomography scheme based on dual-unitary brick-wall circuits termed "dual-unitary shadow tomography" (DUST). For this we study operator spreading and Pauli weight dynamics in one-dimensional qubit systems, evolved by random two-local dual-unitary gates arranged in a brick-wall structure, ending with a final measurement layer. We do this by deriving general constraints on the Pauli weight transfer matrix and specializing to the case of dual-unitarity. We first show that dual-unitaries must have a minimal amount of entropy production. Remarkably, we find that operator spreading in these circuits have a rich structure resembling that of relativistic quantum field theories, with massless chiral excitations that can decay or fuse into each other, which we call left- or right-movers. We develop a mean-field description of the Pauli weight in terms of $\rho(x,t)$, which represents the probability of having nontrivial support at site $x$ and depth $t$ starting from a fixed weight distribution. We develop an equation of state for $\rho(x,t)$, and simulate it numerically using Monte Carlo simulations. Lastly, we demonstrate that the fast-thermalizing properties of dual-unitary circuits make them better at predicting large operators than shallow brick-wall Clifford circuits. Our results are robust to finite-size effects due to the chirality of dual-unitary brick-wall circuits.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Microscopic insights into the solvation of polyethylene glycol chains in water: A machine learning potential approach

Polyethylene glycol (PEG) is a structurally simple, nontoxic, and water-soluble polymer widely utilized in medical and pharmaceutical applications. Notably, when a PEG chain is immersed in water, the surrounding water molecules play a key role in driving conformational changes of this macromolecule. In this study, we explore the solvation behavior of PEG under mechanical strain using molecular dynamics simulations, with an interatomic potential obtained from machine learning. Our focus is on the transition from the favored coil-like conformation to an extended one under external force. Through analyses of radial distribution functions, hydrogen bonding, and solvation dynamics, we uncover how mechanical stretching influences the local hydration environment. Furthermore, we disentangle the enthalpic and entropic contributions to the conformational stability of PEG in water. Surprisingly, our neural network potential model identifies dewetting of PEG C-atoms, and not water H-bonding with PEG O-atoms, as the main enthalpic driving force for the coiling of PEG in water.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Molecular hydrodynamics: Vortex formation and sound wave propagation

In the present study, quantitative feasibility tests of the hydrodynamic description of a two-dimensional fluid at the molecular level are performed, both with respect to length and time scales. Using high-resolution fluid velocity data obtained from extensive molecular dynamics simulations, we computed the transverse and longitudinal components of the velocity field by the Helmholtz decomposition and compared them with those obtained from the linearized Navier-Stokes (LNS) equations with time-dependent transport coefficients. By investigating the vortex dynamics and the sound wave propagation in terms of these field components, we confirm the validity of the LNS description for times comparable to or larger than several mean collision times. The LNS description still reproduces the transverse velocity field accurately at smaller times, but it fails to predict characteristic patterns of molecular origin visible in the longitudinal velocity field. Based on these observations, we validate the main assumptions of the mode-coupling approach. The assumption that the velocity autocorrelation function can be expressed in terms of the fluid velocity field and the tagged particle distribution is found to be remarkably accurate even for times comparable to or smaller than the mean collision time. This suggests that the hydrodynamic-mode description remains valid down to the molecular scale.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Mixed stochastic-deterministic density functional theoretic decomposition of Kubo–Greenwood conductivities in the projector augmented wave formalism

Pairing the accuracy of the Kohn–Sham density-functional framework with the efficiency of a stochastic algorithmic approach, mixed stochastic-deterministic density functional theory (mDFT) achieves a favorable computational scaling with system sizes and electronic temperatures. We employ the recently developed mDFT formalism to investigate the dynamic charge-transport properties of systems in the warm dense matter regime. The optical conductivity spectra are computed for single- and multi- component mixtures of carbon, hydrogen, and beryllium using two complementary approaches: Kubo–Greenwood in the mDFT picture and real-time time-dependent mDFT. We further devise a decomposition of the Onsager coefficients leading up to the Kubo–Greenwood spectra to exhibit contributions from the deterministic, stochastic, and mixed electronic state transitions at different incident photon energies.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Magneto-optical study of Nb thin films for superconducting qubits

Abstract Among the recognized sources of decoherence in superconducting qubits, the spatial inhomogeneity of the superconducting state and the possible presence of magnetic-flux vortices remain comparatively underexplored. Niobium is commonly used as a structural material in transmon qubits that host Josephson junctions, and excess dissipation anywhere in the transmon can become a bottleneck that limits overall quantum performance. The metal/substrate interfacial layer may simultaneously host pair-breaking loss channels (e.g. two-level systems) and control thermal transport, thereby affecting dissipation and temperature stability. Here, we use quantitative magneto-optical imaging of the magnetic-flux distribution to characterize the homogeneity of the superconducting state and the critical current density, j c , in niobium films fabricated under different sputtering conditions. The imaging reveals distinct flux-penetration regimes, ranging from a nearly ideal Bean critical state to strongly nonuniform thermo-magnetic dendritic avalanches. By fitting the measured magnetic-induction profiles, we extract j c and try to correlate it with film physical properties and with measured qubit internal quality factors. Our results indicate that the Nb/Si interlayer can be a significant contributor to decoherence and should be considered an important factor that must be optimized.

Datta, Amlan [Ames National Laboratory; Iowa State↗
DOE OSTI2024

Formation and Microwave Losses of Hydrides in Superconducting Niobium Thin Films Resulting from Fluoride Chemical Processing

Abstract Superconducting niobium (Nb) thin films have recently attracted significant attention due to their utility for quantum information technologies. In the processing of Nb thin films, fluoride‐based chemical etchants are commonly used to remove surface oxides that are known to affect superconducting quantum devices adversely. However, these same etchants can also introduce hydrogen to form Nb hydrides, potentially negatively impacting microwave loss performance. Here, comprehensive materials characterization of Nb hydrides formed in Nb thin films as a function of fluoride chemical treatments is presented. In particular, secondary‐ion mass spectrometry, X‐ray scattering, and transmission electron microscopy reveal the spatial distribution and phase transformation of Nb hydrides. The rate of hydride formation is determined by the fluoride solution acidity and the etch rate of Nb 2 O 5, which acts as a diffusion barrier for hydrogen into Nb. The resulting Nb hydrides are detrimental to Nb superconducting properties and lead to increased power‐independent microwave loss in coplanar waveguide resonators. However, Nb hydrides do not correlate with two‐level system loss or device aging mechanisms. Overall, this work provides insight into the formation of Nb hydrides and their role in microwave loss, thus guiding ongoing efforts to maximize coherence time in superconducting quantum devices.

36 MATERIALS SCIENCE↗
DOE OSTI2021

OSSOS. XXI. Collision Probabilities in the Edgeworth–Kuiper Belt

Here, we present results on the intrinsic collision probabilities, P {sub I}, and range of collision speeds, V {sub I}, as a function of the heliocentric distance, r, in the trans-Neptunian region. The collision speed is one of the parameters that serves as a proxy for a collisional outcome (e.g., disruption and scattering of fragments, or formation of a crater, as both processes are related to the impact energy). We utilize an improved and debiased model of the trans-Neptunian object (TNO) region from the “Outer Solar System Origins Survey” (OSSOS). It provides a well-defined model of TNO orbital distribution, based on multiple opposition observations of more than 1000 bodies. We compute collisional probabilities for the OSSOS models of the main classical, resonant, detached+outer, and scattering TNO populations. The intrinsic collision probabilities and collision speeds are computed using Öpik’s approach, as revised and modified by Wetherill for noncircular and inclined orbits. The calculations are carried out for each of the dynamical TNO groups, allowing for inter-population collisions as well as collisions within each TNO population, resulting in 28 combinations in total. Our results indicate that collisions in the trans-Neptunian region are possible over a wide range in (r, V {sub I}) phase space. Although collisions are calculated to happen within r ∼ 20–200 au and V {sub I} ∼ 0.1 km s{sup −1} to as high as V {sub I} ∼ 9 km s{sup −1}, most of the collisions are likely to happen at low relative velocities V {sub I} < 1 km s{sup −1} and are dominated by the main classical belt.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Automated discovery of a robust interatomic potential for aluminum

Machine learning, trained on quantum mechanics (QM) calculations, is a powerful tool for modeling potential energy surfaces. A critical factor is the quality and diversity of the training dataset. Here we present a highly automated approach to dataset construction and demonstrate the method by building a potential for elemental aluminum (ANI-Al). In our active learning scheme, the ML potential under development is used to drive non-equilibrium molecular dynamics simulations with time-varying applied temperatures. Whenever a configuration is reached for which the ML uncertainty is large, new QM data is collected. The ML model is periodically retrained on all available QM data. The final ANI-Al potential makes very accurate predictions of radial distribution function in melt, liquid-solid coexistence curve, and crystal properties such as defect energies and barriers. We perform a 1.3M atom shock simulation and show that ANI-Al force predictions shine in their agreement with new reference DFT calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2003

NASA Tech Briefs, January 2003

Topics covered include: Optoelectronic Tool Adds Scale Marks to Photographic Images; Compact Interconnection Networks Based on Quantum Dots; Laterally Coupled Quantum-Dot Distributed-Feedback Lasers; Bit-Serial Adder Based on Quantum Dots; Stabilized Fiber-Optic Distribution of Reference Frequency; Delay/Doppler-Mapping GPS-Reflection Remote-Sensing System; Ladar System Identifies Obstacles Partly Hidden by Grass; Survivable Failure Data Recorders for Spacecraft; Fiber-Optic Ammonia Sensors; Silicon Membrane Mirrors with Electrostatic Shape Actuators; Nanoscale Hot-Wire Probes for Boundary-Layer Flows; Theodolite with CCD Camera for Safe Measurement of Laser-Beam Pointing; Efficient Coupling of Lasers to Telescopes with Obscuration; Aligning Three Off-Axis Mirrors with Help of a DOE; Calibrating Laser Gas Measurements by Use of Natural CO2; Laser Ranging Simulation Program; Micro-Ball-Lens Optical Switch Driven by SMA Actuator; Evaluation of Charge Storage and Decay in Spacecraft Insulators; Alkaline Capacitors Based on Nitride Nanoparticles; Low-EC-Content Electrolytes for Low-Temperature Li-Ion Cells; Software for a GPS-Reflection Remote-Sensing System; Software for Building Models of 3D Objects via the Internet; "Virtual Cockpit Window" for a Windowless Aerospacecraft; CLARAty Functional-Layer Software; Java Library for Input and Output of Image Data and Metadata; Software for Estimating Costs of Testing Rocket Engines; Energy-Absorbing, Lightweight Wheels; Viscoelastic Vibration Dampers for Turbomachine Blades; Soft Landing of Spacecraft on Energy-Absorbing Self-Deployable Cushions; Pneumatically Actuated Miniature Peristaltic Vacuum Pumps; Miniature Gas-Turbine Power Generator; Pressure-Sensor Assembly Technique; Wafer-Level Membrane-Transfer Process for Fabricating MEMS; A Reactive-Ion Etch for Patterning Piezoelectric Thin Film; Wavelet-Based Real-Time Diagnosis of Complex Systems; Quantum Search in Hilbert Space; Analytic Method for Computing Instrument Pointing Jitter; and Semiselective Optoelectronic Sensors for Monitoring Microbes.

Source record↗
DOE OSTI2024

Electric fields imbue enzyme reactivity by aligning active site fragment orbitals

It is broadly recognized that intramolecular electric fields, produced by the protein scaffold and acting on the active site, facilitate enzymatic catalysis. This field effect can be described by several theoretical models, each of which is intuitive to varying degrees. In this contribution, we show that a fundamental effect of electric fields is to generate electrostatic potentials that facilitate the energetic alignment of reactant frontier orbitals. We apply this model to demystify the impact of electric fields on high-valent iron–oxo heme proteins: catalases, peroxidases, and peroxygenases/monooxygenases. Specifically, we show that this model easily accounts for the observed field-induced changes to the spin distribution within peroxidase active sites and explains the transition between epoxidation and hydroxylation pathways seen in Cytochrome P450 active site models. Thus, for the intuitive interpretation of the chemical effect of the field, the strategy involves analyzing the response of the orbitals of active site fragments, and their energetic alignment. We note that the energy difference between fragment orbitals involved in charge redistribution acts as a measure for the chemical hardness/softness of the reactive complex. This measure, and its sensitivity to electric fields, offers a single parameter model from which to quantitatively assess the effects of electric fields on reactivity and selectivity. Thus, the model provides an additional perspective to describe electrostatic preorganization and offers ways for its manipulation.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

Improved energies and local energies with weighted variational Monte Carlo

Neural network parametrizations have increasingly been used to represent the ground and excited states in variational Monte Carlo (VMC) with promising results. However, traditional VMC methods only optimize the wave function in regions of peak probability. The wave function is uncontrolled in the tails of the probability distribution, which can limit the accuracy of the trained wave function. To improve the approximation accuracy in the probability tails, this paper interprets VMC as a gradient flow in the space of wave functions, followed by a projection step. From this perspective, arbitrary probability distributions can be used in the projection step, allowing the user to prioritize accuracy in different regions of state space. Motivated by this theoretical perspective, the paper tests a weighted VMC method on the antiferromagnetic Heisenberg model for a periodic spin chain. Compared to traditional VMC, weighted VMC reduces the error in the ground state energy by a factor of 2, and it reduces the errors in the local energies away from the mode by large factors of 10 2 –10 4 .

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Transversity GPDs of the proton from lattice QCD

We present the first calculation of the x dependence of the isovector transversity generalized parton distributions (GPDs) for the proton within lattice QCD. We compute the matrix elements with nonlocal operators containing a Wilson line. The calculation implements the Breit symmetric frame. The proton momenta are chosen as 0.83, 1.25, and 1.67 GeV, and the values of the momentum transfer squared are 0.69 and 1.02 GeV 2 . These combinations include cases with zero and nonzero skewness. The calculation is performed using one ensemble of twisted-mass fermions with a clover term: two degenerate-mass light quarks, a strange quark, and a charm quark. The lattice results are renormalized nonperturbatively and finally matched to the light-cone GPDs using one-loop perturbation theory within the framework of large-momentum effective theory. The final GPDs are given in the $\overline{MS}$ scheme at a scale of 2 GeV. In addition to the individual GPDs, we form the combination of the transversity GPDs that is related to the transverse spin structure of the proton. Finally, we extract the lowest two moments of the GPDs and draw a number of important qualitative conclusions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Temporal Coarse Graining for Classical Stochastic Noise in Quantum Systems

Simulations of quantum systems with Hamiltonian classical stochastic noise can be challenging when the noise exhibits temporal correlations over a multitude of time scales, such as for 1/f noise in solid-state quantum information processors. Here we present an approach for simulating Hamiltonian classical stochastic noise that performs temporal coarse-graining by effectively integrating out the high-frequency components of the noise. We focus on the case where the stochastic noise can be expressed as a sum of Ornstein-Uhlenbeck processes. Temporal coarse-graining is then achieved by conditioning the stochastic process on a coarse realization of the noise, expressing the conditioned stochastic process in terms of a sum of smooth, deterministic functions and bridge processes with boundaries fixed at zero, and performing the ensemble average over the bridge processes. For Ornstein-Uhlenbeck processes, the deterministic components capture all dependence on the coarse realization, and the stochastic bridge processes are not only independent but taken from the same distribution with correlators that can be expressed analytically, allowing the associated noise propagators to be precomputed once for all simulations. This combination of noise trajectories on a coarse time grid and ensemble averaging over bridge processes has practical advantages, such as a simple concatenation rule, that we highlight with numerical examples.

Albash, Tameem [Sandia National Lab. (SNL-NM), Alb↗
DOE OSTI2022

Quantum algorithms from fluctuation theorems: Thermal-state preparation

Fluctuation theorems provide a correspondence between properties of quantum systems in thermal equilibrium and a work distribution arising in a non-equilibrium process that connects two quantum systems with Hamiltonians H 0 and H 1 = H 0 + V. Building upon these theorems, we present a quantum algorithm to prepare a purification of the thermal state of H 1 at inverse temperature β ≥ 0 starting from a purification of the thermal state of H 0 . The complexity of the quantum algorithm, given by the number of uses of certain unitaries, is $\mathcal{O}$ (e β(ΔA - w l )/2 ), where ΔA is the free-energy difference between H 1 and H 0 , and w l is a work cutoff that depends on the properties of the work distribution and the approximation error ϵ > 0. If the non-equilibrium process is trivial, this complexity is exponential i β∥V∥, where ∥V∥ is the spectral norm of V. This represents a significant improvement of prior quantum algorithms that have complexity exponential in β∥H 1 ∥ in the regime where ∥V∥$\ll$ ∥H 1 ∥. The dependence of the complexity in ϵ varies according to the structure of the quantum systems. It can be exponential in 1/ϵ in general, but we show it to be sublinear in 1/ϵ if H 0 and H 1 commute, or polynomial in 1/ϵ if H 0 and H 1 are local spin systems. The possibility of applying a unitary that drives the system out of equilibrium allows one to increase the value of w l and improve the complexity even further. To this end, we analyze the complexity for preparing the thermal state of the transverse field Ising model using different non-equilibrium unitary processes and see significant complexity improvements.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Quantification of probabilistic ignition thresholds of polymer-bonded explosives with microstructure defects

Microscopic defects such as voids and cracks in an energetic material significantly influence its shock sensitivity. Currently, there is a lack of systematic and quantitative study of the effects of cracks both experimentally and computationally, although significant work has been done on voids. We present an approach for quantifying the effects of intragranular and interfacial cracks in polymer-bonded explosives (PBXs) via mesoscale simulations that explicitly account for such defects. With this method, the ignition thresholds corresponding to any given level of ignition probability and, conversely, the ignition probability corresponding to any loading condition (i.e., ignition probability maps) are predicted for PBX 9404 containing different levels of initial grain cracking or interfacial debonding. James relations are utilized to express the predicted thresholds and ignition probabilities. It is found that defects lower the ignition thresholds and cause the material to be more sensitive. This effect of defects on shock sensitivity diminishes as the shock load intensity increases. Furthermore, the sensitivity differences are rooted in energy dissipation and the consequent hotspot development. The spatial preference in hotspot distribution is studied and quantified using a parameter called the defect preference ratio (r pref ). Analyses reveal that defects play an important role in the development of hotspots and thus have a strong influence on the ignition thresholds. The findings are in qualitative agreement with reported trends in experiments.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Microgap breakdown with floating metal rod perturbations

Here, we report the characterization of microgap breakdown with perturbations from a metal rod floating between anode and cathode electrodes. The effects of the metal rod on the electric field distribution and the field enhancement factor are evaluated by numerical simulation and the conformal mapping method, and they indicate that the field emission regime is not reached. The breakdown voltages in the Townsend discharge regime are determined based on the voltage–current characteristics, which are obtained from two-dimensional fluid simulations. It is found that the breakdown characteristics can be significantly modulated by the floating metal rod, and the breakdown curve (breakdown voltage vs the net gap distance) is no longer U-shaped, which deviates from the conventional Paschen's law. The underlying physical mechanisms are related to the electric field enhancement, curved breakdown path, and nonuniform ion flux caused by the electric shielding effect. The results provide insights into breakdown characteristics in microscale discharges, which may promote conventional investigation of simplified clean gaps toward more complex conditions (e.g., with floating microparticles) in miniaturized plasma devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Benchmark of the KGMf with a coupled Boltzmann equation solver

The Kinetic Global Model framework (KGMf) is an open-source general-purpose global model (spatially averaged) simulation code developed to explore the reaction kinetics and pathways in plasma discharge systems. It contains species continuity and electron energy balance equations, with a time-dependent evaluated electron energy distribution function (EEDF) for electron impact reactions. The EEDF is utilized to determine the rate coefficients for electron impact reactions, which can have profound impact on the temporal evolutions of plasma parameters. Previously, the EEDF was commonly assumed as Maxwellian or an analytical function of the effective electron temperature. In this work, the KGMf is coupled with a Boltzmann equation (BE) solver to self-consistently compute the EEDF. The EEDF evolution frequency is determined based on relative changes of the reduced electric field. The KGMf is benchmarked with the ZDPlasKin code based on high-pressure low-temperature argon plasma discharge cases. Additionally, the temporal evolutions of reduced electric field, electron temperature, EEDF, reaction rates, and species densities, are obtained and compared under different discharge conditions, showing good agreement between the KGMf and the ZDPlasKin simulations. The application of the KGMf for predicting breakdown times in high power microwave discharges is also presented, which shows qualitative agreement with particle-in-cell simulations. The KGMf can be further applied for more complicated plasma discharge systems, where the reaction kinetics are more intricate (e.g., plasma-assisted combustion systems).

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗