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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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Scaling quantum approximate optimization on near-term hardware

The quantum approximate optimization algorithm (QAOA) is an approach for near-term quantum computers to potentially demonstrate computational advantage in solving combinatorial optimization problems. However, the viability of the QAOA depends on how its performance and resource requirements scale with problem size and complexity for realistic hardware implementations. Here, we quantify scaling of the expected resource requirements by synthesizing optimized circuits for hardware architectures with varying levels of connectivity. Assuming noisy gate operations, we estimate the number of measurements needed to sample the output of the idealized QAOA circuit with high probability. We show the number of measurements, and hence total time to solution, grows exponentially in problem size and problem graph degree as well as depth of the QAOA ansatz, gate infidelities, and inverse hardware graph degree. These problems may be alleviated by increasing hardware connectivity or by recently proposed modifications to the QAOA that achieve higher performance with fewer circuit layers.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Ground-state properties of the Hubbard model in one and two dimensions from the Gutzwiller conjugate gradient minimization theory

We introduce Gutzwiller conjugate gradient minimization (GCGM) theory, an ab initio quantum many-body theory for computing the ground-state properties of infinite systems. GCGM uses the Gutzwiller wave function but does not use the commonly adopted Gutzwiller approximation (GA), which is a major source of inaccuracy. Instead, the theory uses an approximation that is based on the occupation probability of the on-site configurations, rather than approximations that decouple the site-site correlations as used in the GA. We test the theory in the one-dimensional and two-dimensional Hubbard models at various electron densities and find that GCGM reproduces energies and double occupancies in reasonable agreement with benchmark data at a very small computational cost.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Universal relation between doping content and normal-state resistance in gate voltage tuned ultrathin Bi 2 Sr 2 CaCu 2 O 8 + x flakes

We report gate voltage tunable ultra-thin high-T c cuprates supply a unique platform to investigate the electronic phase diagram and superconductor-insulator transition. One of the challenges in this field is the precise determination of the doping content in the underdoped non-superconducting region. Here we report the discovery of a universal relation between the doping content p and the normal-state resistance at a fixed temperature R(T f ), p = α + β ln[1/R(T f )], in the ultra-thin Bi 2 Sr 2 CaCu 2 O 8+x flakes. The in-depth analysis shows that the evolution of carrier scattering probability with doping content and the change of effective mass caused by superconductor-insulator transition are two key factors leading to this logarithmic relation. Based on our finding, the more precise electronic phase diagram can be established. In addition, the superconductor-insulator transition is verified to be a quantum phase transition using a finite size scaling analysis. The scaling exponent z v is found to have a close correlation with the disorder levels. The present result provides an important foundation to investigate the fascinating electronic states in the ultra-thin cuprates.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Two-moment Neutrino Flavor Transformation with Applications to the Fast Flavor Instability in Neutron Star Mergers

Abstract Multi-messenger astrophysics has produced a wealth of data with much more to come in the future. This enormous data set will reveal new insights into the physics of core-collapse supernovae, neutron star mergers, and many other objects where it is actually possible, if not probable, that new physics is in operation. To tease out different possibilities, we will need to analyze signals from photons, neutrinos, gravitational waves, and chemical elements. This task is made all the more difficult when it is necessary to evolve the neutrino component of the radiation field and associated quantum-mechanical property of flavor in order to model the astrophysical system of interest—a numerical challenge that has not been addressed to this day. In this work, we take a step in this direction by adopting the technique of angular-integrated moments with a truncated tower of dynamical equations and a closure, convolving the flavor-transformation with spatial transport to evolve the neutrino radiation quantum field. We show that moments capture the dynamical features of fast flavor instabilities in a variety of systems, although our technique is by no means a universal blueprint for solving fast flavor transformation. To evaluate the effectiveness of our moment results, we compare to a more precise particle-in-cell method. Based on our results, we propose areas for improvement and application to complementary techniques in the future.

Astronomy & Astrophysics↗
DOE OSTI2020

An extended moments model of quantum efficiency for metals and semiconductors

The complexity of photocathode designs and detector materials, and the need to model their performance for short pulse durations, response to high frequency photons, presence of coatings and/or thinness of the absorptive layer, necessitates modifications to three-step and moments models of photoemission that are used in simulation codes. Here, methods to include input from computationally intensive approaches, such as density functional theory to model optical properties and transfer matrix approaches to treat emission from the surface or transport past coatings, by means of parametric models are demonstrated. First, a technique to accurately represent optical behavior so as to model reflectivity and penetration depth is given. Second, modifications to bulk models arising from the usage of thin film architectures, and a means to rapidly calculate them, is provided. Third, a parameterization to model the impact of wells associated with coatings and surface layers on the transmission probably is given. In all cases, the methods are computationally efficient and designed to allow for including input from numerically intensive approaches that would otherwise be unavailable for simulations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

In situ preparation of visible-light-driven carbon quantum dots/NaBiO 3 hybrid materials for the photoreduction of Cr(VI)

Here, different carbon quantum dots (CQDs)/NaBiO 3 hybrid materials were synthesized as photocatalysts to effectively utilize visible light for the photocatalytic degradation of contaminants effectively. These hybrid materials exhibit an enhanced photocatalytic reduction of hexavalent chromium (Cr(VI)) in the aqueous medium. Zero-dimensional nanoparticles of CQDs were embedded within the two-dimensional NaBiO 3 nanosheets by the hydrothermal process. Compared with that of the pure NaBiO 3 nanosheets, the photocatalytic performance of the hybrid catalysts was significantly high and 6 wt.% CQDs/NaBiO 3 catalyst exhibited better photocatalytic performance. We performed the first-principles density functional theory calculations to study the interfacial properties of pure NaBiO 3 nanosheets and hybrid photocatalysts, and confirmed the CQDs played an important role in the CQDs/NaBiO 3 composites. The experimental results indicated that the enhanced reduction of Cr(VI) was probably due to the high loading of CQDs (electron acceptor) on NaBiO 3 , which made NaBiO 3 nanomaterials to respond in visible light and significantly improved their electron-hole separation efficiency.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Concatenated dual displacement code for continuous-variable quantum error correction

The continuous-variable (CV) Gaussian no-go theorem fundamentally limits the suppression of Gaussian displacement errors using only Gaussian gates and states. Prior studies have employed Gottesman-Kitaev-Preskill (GKP) states as ancillary qumodes to suppress small Gaussian displacement errors. However, when the displacement magnitude becomes large, inevitable lattice-crossing errors arise beyond the correctable range of the GKP state. To address this issue, we concatenate the Gaussian-noise-suppression circuit with an outer analog Steane code that corrects such occasional lattice-crossing events as well as other abrupt displacement errors. Contrary to conventional concatenation, which primarily aims to reduce logical error rates, the Steane-GKP duality in encoding provides complementary protection against displacement errors at different scales: The inner GKP layer employs non-Gaussian resources to suppress continuous Gaussian noise and reduce residual variance, while the outer analog Steane code corrects discrete lattice-crossing events that exceed the GKP correctable range. It is precisely this separation of error-mitigation roles that enables CV error correction. In contrast to prior work on concatenating GKP and repetition codes to establish error correction for discrete qubit/qudit encoding, we provide correction in the continuous encoding space. Analytical studies show that, under infinite squeezing, the concatenated code suppresses the variance of Gaussian displacement errors acting on all qumodes by up to 50%, while enabling unbiased correction of lattice-crossing errors with a success probability determined by the ratio between the residual Gaussian error standard deviation and the lattice-crossing magnitude. Even with finite squeezing, the proposed architecture still provides Gaussian-error suppression and lattice-crossing correction. Moreover, the presence of the outer analog Steane code relaxes the squeezing requirement of the inner GKP states, indicating near-term experimental feasibility. This work establishes a viable route toward fault-tolerant continuous-variable quantum computation and provides insight into the design of concatenated CV error-correcting architectures.

quantum error correction↗
DOE OSTI2022

In situ detection of RF breakdown on microfabricated surface ion traps

We report microfabricated surface ion traps are a principal component of many ion-based quantum information science platforms. The operational parameters of these devices are pushed to the edge of their physical capabilities as the experiments strive for increasing performance. When the applied radio-frequency (RF) voltage is increased excessively, the devices can experience damaging electric discharge events known as RF breakdown. We introduce two novel techniques for in situ detection of RF breakdown, which we implemented while characterizing the breakdown threshold of surface ion traps produced at Sandia National Laboratories. In these traps, breakdown did not always occur immediately after increasing the RF voltage, but often minutes or even hours later. This result is surprising in the context of the suggested mechanisms for RF breakdown in vacuum. Additionally, the extent of visible damage caused by breakdown events increased with the applied voltage. To minimize the probability for damage when RF power is first applied to a device, our results strongly suggest that the voltage should be ramped up over the course of several hours and monitored for breakdown.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Optimizing temperature distributions for training neural quantum states using parallel tempering

Parametrized artificial neural networks (ANNs) can be very expressive ansatzes for variational algorithms, reaching state-of-the-art energies on many quantum many-body Hamiltonians. Nevertheless, the training of the ANN can be slow and stymied by the presence of local minima in the parameter landscape. One approach to mitigate this issue is to use parallel tempering methods, and in this work, we focus on the role played by the temperature distribution of the parallel tempering replicas. Using an adaptive method that adjusts the temperatures in order to equate the exchange probability between neighboring replicas, we show that this temperature optimization can significantly increase the success rate of the variational algorithm with negligible computational cost by eliminating bottlenecks in the replicas' random walk. Furthermore, we demonstrate this using two different neural networks, a restricted Boltzmann machine and a feedforward network, which we use to study a toy problem based on a permutation invariant Hamiltonian with a pernicious local minimum and the 𝐽 1 −𝐽 2 model on a rectangular lattice.

Neural network simulations↗
DOE OSTI2022

Exponential Escape Rate of Filamentary Incubation in Mott Spiking Neurons

Mott materials such as vanadium oxides, when subject to a strong applied voltage, present an inhomogeneous insulator-to-metal transition with formation of metallic filaments within the insulating bulk. This property is enabling the development of compact and power-efficient neuromorphic devices known as Mott neurons. However, the nature of the transition has not been fully understood yet, as it may be attributed to different effects, including Joule self-heating and hot-carrier injection. Moreover, the experimental determination of the threshold voltage needed to induce the transition has proven to be challenging, as the transition becomes increasingly unpredictable when the threshold is approached. The physical understanding of these issues would not only deepen our understanding of Mott insulators, but would also be an important step toward the realization of neuromorphic devices based on such materials. In this work we use numerical simulations based on the Mott resistor network model to study the nature of the filament incubation and formation process. Here, we show that both electronic and thermal effects, in the form of current density focusing and Joule self-heating, respectively, contribute to the filamentary incubation and growth. Remarkably, we find that the percolation of the metallic filaments near the threshold is intrinsically stochastic, qualitatively similar to the familiar Arrhenius activated behavior and to the stochastic firing of biological neurons. More precisely, we characterize the filament percolation as a Poisson point process, which has the same probability distribution as mathematical models of neuronal firing with an exponential escape rate. Finally, we support the numerical simulation results by performing experiments in VO 2 that are in agreement with the exponential escape rate behavior. Thus, we establish a functionality of Mott insulators that opens a path toward implementing neuromorphic hardware with quantum materials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Wormhole calculus, replicas, and entropies

We investigate contributions of spacetime wormholes, describing baby universe emission and absorption, to calculations of entropies and correlation functions, for example those based on the replica method. We find that the rules of the “wormhole calculus”, developed in the 1980s, together with standard quantum mechanical prescriptions for computing entropies and correlators, imply definite rules for limited patterns of connection between replica factors in simple calculations. These results stand in contrast with assumptions that all topologies connecting replicas should be summed over, and call into question the explanation for the latter. In a “free” approximation baby universes introduce probability distributions for coupling constants, and we review and extend arguments that successive experiments in a “parent” universe increasingly precisely fix such couplings, resulting in ultimately pure evolution. Once this has happened, the nontrivial question remains of how topology-changing effects can modify the standard description of black hole information loss.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Quantifying the Long‐Range Coupling of Electronic Properties in Proteins with ab initio Molecular Dynamics**

Abstract The delicate interplay of covalent and non‐covalent interactions in proteins is inherently quantum mechanical and highly dynamic in nature. To directly interrogate the evolving nature of the electronic structure of proteins, we carry out 100‐ps‐scale ab initio molecular dynamics simulations of three representative small proteins with range‐separated hybrid density functional theory. We quantify the nature and length‐scale of the coupling of residue‐specific charge probability distributions in these proteins. While some nonpolar residues exhibit expectedly narrow charge distributions, most polar and charged residues exhibit broad, multimodal distributions. Even for nonpolar residues, we observe sequence‐specific deviations corresponding to charge accumulation or depletion that would be challenging to capture in a fixed charge force field. We quantify the effect of residue‐residue interactions on charge distributions first with linear cross‐correlations. We then show how additional insight can be gained from evaluating the mutual information of charge distributions. We show that a significant number of residues couple most strongly with residues that are distant in both sequence and space over a range of secondary structures including α‐helical, β‐sheet, disulfide bridging, and lasso motifs. The mutual information analysis is necessary to capture coupling between some polar and charged residues that would be otherwise missed.

Yang, Zhongyue↗
DOE OSTI2021

Fractional Laplacian spectral approach to turbulence in a dusty plasma monolayer

This work presents an analytical investigation of anomalous diffusion and turbulence in a dusty plasma monolayer, where energy transport across scales leads to the spontaneous formation of spatially disordered patterns. Many-body simulations of 10,000-particle dusty plasma monolayers are used to demonstrate how the global dynamics depend on the statistical properties of the dust assembly for realistic laboratory conditions. We find that disorder due to variations in the dust size distribution and charge-driven nonlocal interactions resulting in anomalous dust diffusion are key factors for the onset of instabilities. The resulting dynamics exhibit features of inertial turbulence over slightly more than half a decade of scales proportional or smaller than the Debye shielding length. These processes are examined analytically using a recently developed Fractional Laplacian Spectral (FLS) technique, which identifies the active energy channels as a function of scale, disorder concentration, and features of the nonlocal-interactions. The predictions from the theoretical (spectral) analysis demonstrate agreement with the results from the many-body (kinetic) simulations, thus providing a powerful tool for the study of active turbulence.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Low-dose high-resolution $\mathrm{TOF}$-$\mathrm{PET}$ using ionization-activated multi-state low-$\mathrm{Z}$ detector media

We propose PET scanners using low atomic number media that undergo a persistent local change of state along the paths of the Compton recoil electrons. Measurement of the individual scattering locations and angles, deposited energies, and recoil electron directions allows using the kinematical constraints of the 2-body Compton scattering process to perform a statistical time-ordering of the scatterings, with a high probability of precisely identifying where the gamma first interacted in the detector. In these cases the Line-of-Response is measured with high resolution, determined by the underlying physics processes and not the detector segmentation. There are multiple such media that act through different mechanisms. As an example in which the change of state is quantum-mechanical through a change in molecular configuration, rather than thermodynamic, as in a bubble chamber, we present simulations of a two-state photoswitchable organic dye, a ‘Switchillator’, that is activated to a fluorescent-capable state by the ionization of the recoil electrons. The activated state is persistent, and can be optically excited multiple times to image individual activated molecules. Energy resolution is provided by counting the activated molecules. Location along the LOR is implemented by large-area time-of-flight MCP-PMT photodetectors with single photon time resolution in the tens of ps and sub-mm spatial resolution. Simulations indicate a large reduction of dose.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Simulations for x-ray imaging of wave-packet dynamics

Previous work on imaging wave-packet dynamics with x-ray scattering revealed that the scattering patterns deviate substantially from the notion of instantaneous momentum density of the wave packet. Here we show that scattering patterns can provide clear insights into the electron wave-packet dynamics if the final state of the scattered electron and the scattered photon momentum are determined simultaneously. The scattering probability is shown to be proportional to the modulus square of the Fourier transform of the instantaneous electronic spatial wave function weighted by the final state of the electron. Several cases for the choice of final state of the electron are explored. First, the case where the final state can be measured up to a given principal quantum number n and orbital angular momentum l are presented. Next, the case where the final states can only be determined up to a given energy is discussed. Lastly, the case of an initial wave packet consisting of a large amount of a known stationary state and a small amount of an unknown stationary state is examined. The scattering profile is used to determine the properties of the unknown state in the wave packet.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Stochastic Modeling in a Multimaterial Continuum Mixture Shock Physics Code

Stochastic modelling approaches are presented to capture random effects at multiple time and length scales. Random processes that occur at the microscale produce nondeterministic effects at the macroscale. Here we present three stochastic modeling approaches that describe random processes at microscopic length scales and map these processes to the macroscopic length scale. The first stochastic modeling approach is based upon a particle based numerical technique to solve a Stochastic Differential Equation (SDE) using an arbitrary diffusion process to capture random processes at the microstructural level. The second approach prescribes a Probability Density Function (PDF) for the drift and diffusion of the random variable derived using the forward and backward Kolmogorov equations. This method requires mean and drift evolution PDF transport equations. The third approach is the coupling of multiple random variables which are dependent on each other. The relationship of the PDFs and a coupling function, known as a copula, produces a Joint Probability Density Function (JPDF). These stochastic modeling approaches are implemented into a Multiple Component (MC) shock physics computational code and used to model statistical fracture and reactive flow applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Quadrupolar excitons and hybridized interlayer Mott insulator in a trilayer moiré superlattice

Transition metal dichalcogenide (TMDC) moiré superlattices, owing to the moiré flatbands and strong correlation, can host periodic electron crystals and fascinating correlated physics. The TMDC heterojunctions in the type-II alignment also enable long-lived interlayer excitons that are promising for correlated bosonic states, while the interaction is dictated by the asymmetry of the heterojunction. Here we demonstrate a new excitonic state, quadrupolar exciton, in a symmetric WSe 2 -WS 2 -WSe 2 trilayer moiré superlattice. The quadrupolar excitons exhibit a quadratic dependence on the electric field, distinctively different from the linear Stark shift of the dipolar excitons in heterobilayers. This quadrupolar exciton stems from the hybridization of WSe 2 valence moiré flatbands. The same mechanism also gives rise to an interlayer Mott insulator state, in which the two WSe 2 layers share one hole laterally confined in one moiré unit cell. In contrast, the hole occupation probability in each layer can be continuously tuned via an out-of-plane electric field, reaching 100% in the top or bottom WSe 2 under a large electric field, accompanying the transition from quadrupolar excitons to dipolar excitons. Our work demonstrates a trilayer moiré system as a new exciting playground for realizing novel correlated states and engineering quantum phase transitions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Enhancing quantum annealing accuracy through replication-based error mitigation *

Abstract Quantum annealers like those manufactured by D-Wave Systems are designed to find high quality solutions to optimization problems that are typically hard for classical computers. They utilize quantum effects like tunneling to evolve toward low-energy states representing solutions to optimization problems. However, their analog nature and limited control functionalities present challenges to correcting or mitigating hardware errors. As quantum computing advances towards applications, effective error suppression is an important research goal. We propose a new approach called replication based mitigation (RBM) based on parallel quantum annealing (QA). In RBM, physical qubits representing the same logical qubit are dispersed across different copies of the problem embedded in the hardware. This mitigates hardware biases, is compatible with limited qubit connectivity in current annealers, and is well-suited for currently available noisy intermediate-scale quantum annealers. Our experimental analysis shows that RBM provides solution quality on par with previous methods while being more flexible and compatible with a wider range of hardware connectivity patterns. In comparisons against standard QA without error mitigation on larger problem instances that could not be handled by previous methods, RBM consistently gets better energies and ground state probabilities across parameterized problem sets.

Djidjev, Hristo N. (ORCID:0000000192868824)↗