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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 145 records · Page 8

Faster Johnson–Lindenstrauss transforms via Kronecker products

The Kronecker product is an important matrix operation with a wide range of applications in signal processing, graph theory, quantum computing and deep learning. In this work, we introduce a generalization of the fast Johnson–Lindenstrauss projection for embedding vectors with Kronecker product structure, the Kronecker fast Johnson–Lindenstrauss transform (KFJLT). The KFJLT reduces the embedding cost by an exponential factor of the standard fast Johnson–Lindenstrauss transform’s cost when applied to vectors with Kronecker structure, by avoiding explicitly forming the full Kronecker products. Here, we prove that this computational gain comes with only a small price in embedding power: consider a finite set of $p$ points in a tensor product of $d$ constituent Euclidean spaces $\bigotimes _{k=d}^{1}{\mathbb{R}}^{n_k}$, and let $N = \prod _{k=1}^{d}n_k$. With high probability, a random KFJLT matrix of dimension $m \times N$ embeds the set of points up to multiplicative distortion $(1\pm \varepsilon )$ provided $m \gtrsim \varepsilon ^{-2} \, \log ^{2d - 1} (p) \, \log N$. We conclude by describing a direct application of the KFJLT to the efficient solution of large-scale Kronecker-structured least squares problems for fitting the CP tensor decomposition.

Kronecker structure↗

Precipitation of coherent Ni{sub 2}(Cr, W) superlattice in an Ni–Cr–W superalloy

It is demonstrated that a nanometer-sized Ni{sub 2}(Cr, W) superlattice with a Pt{sub 2}Mo-type structure can precipitate in an Ni–Cr–W alloy by means of a simple aging treatment at 550 °C. The dark-field image of short-range order domains has been found for the first time experimentally. The mechanism of short-range order to long-range order transformation has been revealed based on transmission electron microscopy result and static concentration waves theory and found to be continuous ordering. The randomness of the transformation of static concentration waves leads to equiprobable occurrence of the different variants. The transformation of short-range order to long-range order gives rise to the Pt{sub 2}Mo-type Ni{sub 2}(Cr, W) superlattice. The interfaces between Ni{sub 2}(Cr, W) and Ni-based matrix and the different variants of Ni{sub 2}(Cr, W) have been investigated by high resolution transmission electron microscopy. The results reveal that the interfaces between Ni{sub 2}(Cr, W) and surrounding matrix are coherent at the atomic scale. - Highlights: • The DF image of SRO cluster has been found for the first time experimentally. • The transformation of SRO to LRO gives rise to the Pt{sub 2}Mo-type Ni{sub 2}(Cr, W). • Variants of Ni{sub 2}(Cr, W) occur equiprobably. • The interfaces between Ni{sub 2}(Cr, W) and matrix are coherent at the atomic scale.

36 MATERIALS SCIENCE↗

First-principles study of electron transport in ScN

We investigate the conduction-band structure and electron mobility in rocksalt ScN based on density functional theory. The first-principles band structure allows us to obtain band velocities and effective masses as a function of energy. Electron-phonon scattering is assessed by explicitly computing the q-dependent electron-phonon matrix elements, with the inclusion of the long-range electrostatic interaction. The influence of free-carrier screening on the electron transport is assessed using the random phase approximation. We find a notable enhancement of electron mobility when the carrier concentration exceeds 10 20 cm -3 . We calculate the room-temperature electron mobility in ScN to be 587 cm2 /Vs at low carrier concentrations. When the carrier concentration is increased, the electron mobility starts to decrease significantly around n = 10 19 cm -3 , and drops to 240 cm 2 /Vs at n = 10 21 cm -3 . We also explore the influence of strain in (111)- and (100)-oriented ScN films. For (111) films, we find that a 1.0% compressive epitaxial strain increases the in-plane mobility by 72 cm 2 /Vs and the out-of-plane mobility by 50 cm 2 /Vs. For (100) films, a 1.0% compressive epitaxial strain increases the out-of-plane mobility by as much as 172 cm2 /Vs, but has a weak impact on the in-plane mobility. Our study sheds light on electron transport in ScN at different electron concentrations and shows how strain engineering could increase the electron mobility.

36 MATERIALS SCIENCE↗

Living on the edge: a non-perturbative resolution to the negativity of bulk entropies

Lin, Maldacena, Rozenberg, and Shan (LMRS) presented a new information paradox in black hole physics by noticing that the entanglement and Rényi entropies in a two-sided black hole can become negative when the geometry contains a very large number of matter excitations behind the black hole horizon. While originally this puzzle was presented in the context of BPS two-sided black holes in two-dimensional supergravity, the negativity in fact persists for more general two-sided black holes in the presence of a large number of matter excitations. Since the entanglement and Rényi entropies in ordinary quantum systems cannot be negative, resolving this puzzle is a necessary step towards understanding the quantum mechanical description of black holes. In this paper, we explain how to address the entanglement negativity puzzle, both in the original setting discussed by LMRS and in more general non-supersymmetric settings, by summing over all non-perturbative contributions to the gravitational path integral. We then interpret this result from the point of view of a dual matrix integral, which we use to extend our analysis beyond the regime of validity of the genus re-summation performed in the gravitational path integral. In this regime, positivity is rescued by new saddles of the matrix integral, a one-eigenvalue instanton and a two-eigenvalue instanton. Finally, we formulate a similar puzzle and its resolution using random tensor network techniques.

FOS: Physical sciences↗

Quantum Lyapunov spectrum

We introduce a simple quantum generalization of the spectrum of classical Lyapunov exponents. We apply it to the SYK and XXZ models, and study the Lyapunov growth and entropy production. Our numerical results suggest that a black hole is not just the fastest scrambler, but also the fastest entropy generator. We also study the statistical features of the quantum Lyapunov spectrum and find universal random matrix behavior, which resembles the recently-found universality in classical chaos. The random matrix behavior is lost when the system is deformed away from chaos, towards integrability or a many-body localized phase. We propose that quantum systems holographically dual to gravity satisfy this universality in a strong form. We further argue that the quantum Lyapunov spectrum contains important additional information beyond the largest Lyapunov exponent and hence provides us with a better characterization of chaos in quantum systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Accurate models of the added mass force of a uniform random distribution of spherical particles or bubbles

The added mass force resulting from the acceleration of a body in a fluid is of fundamental and practical interest in dispersed multiphase flows. Euler–Lagrange (EL) and Euler–Euler (EE) simulations require closure terms for the added mass force in order to accurately couple the conserved variables between phases. Presently, a more thorough understanding of the added mass force in a multi-particle system is developed based on potential flow resulting in a resistance matrix formulation analogous to Stokesian dynamics. This formulation is then used to generate a dataset of added mass resistance matrices for large systems of randomly generated particles. This methodology is used to create a volume fraction corrected binary model for predicting the added mass force in large systems as well as generate statistics of the added mass force in such systems. This work provides clarification to the theory of the added mass force for particle clouds, and modelling options that may be implemented in existing EL and EE codes.

42 ENGINEERING↗

Complex Langevin simulation of a random matrix model at nonzero chemical potential

In this study we test the complex Langevin algorithm for numerical simulations of a random matrix model of QCD with a first order phase transition to a phase of finite baryon density. We observe that a naive implementation of the algorithm leads to phase quenched results, which were also derived analytically in this article. We test several fixes for the convergence issues of the algorithm, in particular the method of gauge cooling, the shifted representation, the deformation technique and reweighted complex Langevin, but only the latter method reproduces the correct analytical results in the region where the quark mass is inside the domain of the eigenvalues. In order to shed more light on the issues of the methods we also apply them to a similar random matrix model with a milder sign problem and no phase transition, and in that case gauge cooling solves the convergence problems as was shown before in the literature.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

COHERENT BACKSCATTERING VERIFIED NUMERICALLY FOR A FINITE VOLUME OF SPHERICAL PARTICLES

We consider electromagnetic scattering by a spherical volume sparsely and randomly populated by spherical particles of equal size and optical properties. The far-field scattering matrix of the entire volume is computed using an exact method and an approximate method. The former is a direct computer solver of the Maxwell equations called the superposition T-matrix method (STMM). The latter is a solver based on numerical Monte Carlo integration of the ladder and cyclical diagrams appearing in the microphysical theory of radiative transfer and coherent backscattering (RT-CB). The quantitative agreement between the STMM and RT-CB computations provides verification of the RT-CB theory. Prominent backscattering features exhibited by the STMM data cannot be reproduced by keeping only the ladder diagrams of RT. Our results strongly support the CB explanation of opposition brightness and polarization phenomena observed for a class of atmosphereless solar-system objects. Further research is necessary to determine the range of quantitative applicability of the RT-CB theory to densely packed particulate media.

79 ASTRONOMY AND ASTROPHYSICS↗

A description of structured waves in shock compressed particulate composites

Dynamic compression of composite materials is of scientific interest because the mechanical mismatch between internal phases challenges continuum theories. Typical assumptions about steady wave propagation and quasi-instantaneous state changes require reexamination along with the need for time-dependent models. To that end, data and models are presented here for the shock compression of an idealized particulate composite. To serve as a generic representative of this material class, a polymer matrix was filled with tungsten particles, ranging from 1 to 50 vol. %. This creates a simple microstructure containing randomly scattered particles with an extreme impedance mismatch to the binding matrix. These materials were parallel plate impact loaded by Al flyers traveling at 1.8–5.0 km/s. Velocimetry provided records of the equilibrium state and the compression wave structure for each case with trends quantified by an empirical fit. The same quantities were also studied as a function of the wave's propagation distance. A homogenized viscoelastic model then made it possible to progress from cataloging trends to making predictions. Starting from a Mie–Gruneisen equation of state, additional time varying terms were added to capture the transient response. After calibration, accurate predictions of the steady wave structure were possible.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

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↗

Multiscale modeling of solute diffusion in triblock copolymer membranes

We develop a multiscale simulation model for diffusion of solutes through porous triblock copolymer membranes. The approach combines two techniques: self-consistent field theory (SCFT) to predict the structure of the self-assembled, solvated membrane and on-lattice kinetic Monte Carlo (kMC) simulations to model diffusion of solutes. Solvation is simulated in SCFT by constraining the glassy membrane matrix while relaxing the brush-like membrane pore coating against the solvent. The kMC simulations capture the resulting solute spatial distribution and concentration-dependent local diffusivity in the polymer-coated pores; we parameterize the latter using particle-based simulations. We apply our approach to simulate solute diffusion through nonequilibrium morphologies of a model triblock copolymer, and we correlate diffusivity with structural descriptors of the morphologies. We also compare the model’s predictions to alternative approaches based on simple lattice random walks and find our multiscale model to be more robust and systematic to parameterize. Furthermore, our multiscale modeling approach is general and can be readily extended in the future to other chemistries, morphologies, and models for the local solute diffusivity and interactions with the membrane.

36 MATERIALS SCIENCE↗

Model dynamics for quantum computing

A model master equation suitable for quantum computing dynamics is presented. In an ideal quantum computer (QC), a system of qubits evolves in time unitarily and, by virtue of their entanglement, interfere quantum mechanically to solve otherwise intractable problems. In the real situation, a QC is subject to decoherence and attenuation effects due to interaction with an environment and with possible short-term random disturbances and gate deficiencies. The stability of a QC under such attacks is a key issue for the development of realistic devices. We assume that the influence of the environment can be incorporated by a master equation that includes unitary evolution with gates, supplemented by a Lindblad term. Lindblad operators of various types are explored; namely, steady, pulsed, gate friction, and measurement operators. In the master equation, we use the Lindblad term to describe short time intrusions by random Lindblad pulses. The phenomenological master equation is then extended to include a nonlinear Beretta term that describes the evolution of a closed system with increasing entropy. An external Bath environment is stipulated by a fixed temperature in two different ways. Here we explore the case of a simple one-qubit system in preparation for generalization to multi-qubit, qutrit and hybrid qubit–qutrit systems. This model master equation can be used to test the stability of memory and the efficacy of quantum gates. The properties of such hybrid master equations are explored, with emphasis on the role of thermal equilibrium and entropy constraints. Several significant properties of time-dependent qubit evolution are revealed by this simple study. - Highlights: • General realistic density matrix evolution model shown for one qubit. • Unitary pulses & bias yield quantum gates without harmful phase accumulations. • Gate friction, dissipation included by random Lindblad noise pulses. • Bath & entropy terms yield equilibrium; test algorithms, gates act on Larmor grid. • Measurement modeled by strong, fast Lindblad pulses.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Impact of the stacking sequence on the bandgap and luminescence properties of bulk, bilayer, and monolayer hexagonal boron nitride

We examine the effects of stacking sequence and number of layers on the electronic and luminescence properties of hexagonal boron nitride (h-BN) structures with first-principles calculations based on density functional and many-body perturbation theory. We explored the variations of the magnitude and character (direct or indirect) of the quasiparticle bandgap and interband optical matrix elements for bulk, bilayer, and monolayer stacking polytypes. Although the fundamental gap for most structures is indirect, phonon-assisted transitions are strong (typically 600 times stronger than bulk Si) and enable efficient deep-ultraviolet (UV) luminescence. The polarization of the emitted light is transverse electric, which facilitates light extraction perpendicularly to the h-BN basal plane. Random stacking in turbostratic BN breaks the crystal symmetry and enables optical transitions across the quasi-direct bandgap, albeit with a weak matrix element. Our results demonstrate that h-BN is a promising material for efficient deep-UV light emitters.

36 MATERIALS SCIENCE↗

Radiative and Nonradiative Recombinations in Organic Radical Emitters: The Effect of Guest–Host Interactions

Radical-carrying organic molecules have received significant attention to bypass the issue related to harvesting triplet excitons in current light-emitting materials. While the computational efforts conducted so far have treated these radical emitters as isolated entities, in actual devices, they are embedded in a host matrix and subject to emitter–host interactions. In this study, by combining molecular dynamics simulations and density functional theory calculations, the impact of the host matrix on the optoelectronic performance of radical emitters is evaluated, taking as a representative example the (4-ncarbazolyl-2,6-dichlorophenyl)bis(2,4,6-trichlorophenyl)-methyl (TTM-3NCz) radical emitter dispersed in a 4,4-bis(carbazol-9-yl)biphenyl (CBP) host. A morphological analysis shows that steric effects around the radical centers, carried by the TTM electron-poor moieties of the emitters, disfavor π–π interactions with the host molecules, which leads to random intermolecular orientations around the TTM moieties. The 3NCz electron-rich moieties of the emitters, however, have much lesser spatial hindrance for intermolecular π–π stacking, which modulates the structural and electronic properties of the emitters in the host matrix. The influence of dynamic and static disorders on the radiative and nonradiative recombination processes is also investigated and it is found that the rates of nonradiative recombination are small, which opens the way to 100% internal quantum efficiency for the doublet-based emission process.

36 MATERIALS SCIENCE↗

Phase-field based Multiscale Modeling of Heterogeneous Solid Electrolytes: Applications to Nanoporous Li 3 PS 4

Modeling the effective ion conductivities of heterogeneous solid electrolytes typically involves the use of a computer-generated microstructure consisting of randomly or uniformly oriented fillers in a matrix. But, the structural features of the filler/matrix interface, which critically determine the interface ion conductivity and the microstructure morphology, have not been considered during the microstructure generation. In using nanoporous β-Li 3 PS 4 electrolyte as an example, we develop a phase-field model that enables generating nanoporous microstructures of different porosities and connectivity patterns based on the depth and the energy of the surface (pore/electrolyte interface), both of which are predicted through density functional theory (DFT) calculations. Room-temperature effective ion conductivities of the generated microstructures are then calculated numerically, using DFT-estimated surface Li-ion conductivity (3.14×10 -3 S/cm) and experimentally measured bulk Li-ion conductivity (8.93×10 -7 S/cm) of β-Li 3 PS 4 as the inputs. We also use the generated microstructures to inform effective medium theories to rapidly predict the effective ion conductivity via analytical calculations. Furthemore, when porosity approaches the percolation threshold, both the numerical and analytical methods predict a significantly enhanced Li-ion conductivity (1.74×10 -4 S/cm) that is in good agreement with experimental data (1.64×10 -4 S/cm). The present phase-field based multiscale model is generally applicable to predict both the microstructure patterns and the effective properties of heterogeneous solid electrolytes.

36 MATERIALS SCIENCE↗

Development of the self-consistent approximation and its application to the problem of magnetoelastic resonance in an inhomogeneous medium

Our previously proposed approximation involving both the first and second terms of the expansion of the vertex function is generalized to the system of two interacting wavefields of different physical nature. A system of self-consistent equations for the matrix Green’s function and matrix vertex function is derived. On the basis of this matrix generalization of the new self-consistent approximation, a theory of magnetoelastic resonance is developed for a ferromagnetic model, where the magnetoelastic coupling parameter ε(x) is inhomogeneous. Equations for magnetoelastic resonance are analyzed for one-dimensional inhomogeneities of the coupling parameter. The diagonal and off-diagonal elements of the matrix Green’s function of the system of coupled spin and elastic waves are calculated with the change in the ratio between the average value ε and rms fluctuation Δε of the coupling parameter between waves from the homogeneous case (ε ≠ 0, Δε = 0) to the extremely randomized case (ε = 0, Δε ≠ 0) at various correlation wavenumbers of inhomogeneities k{sub c}. For the limiting case of infinite correlation radius (k{sub c} = 0), in addition to approximate expressions, exact analytical expressions corresponding to the summation of all diagrams of elements of the matrix Green’s function are obtained. The results calculated for an arbitrary k{sub c} value in the new self-consistent approximation are compared to the results obtained in the standard self-consistent approximation, where only the first term of the expansion of the vertex function is taken into account. It is shown that the new approximation corrects disadvantages of the Green’s functions calculated in the standard approximation such as the dome shape of resonances and bends on the sides of resonance peaks. The appearance of a fine structure of the spectrum in the form of a narrow resonance on the Green’s function of spin waves and a narrow antiresonance on the Green’s function of elastic waves, which was previously predicted in the standard self-consistent approximation, is confirmed. With an increase in the parameter k{sub c}, the Green’s functions calculated in the standard and new approximations approach each other and almost coincide with each other at k{sub c}/k ≥ 0.5. At the same time, the results of this work indicate that the new self-consistent approximation has a certain advantage for studying the problems of stochastic radiophysics in media with long-wavelength inhomogeneities (small k{sub c} values), because it describes both the shape and width of peaks much better than the standard approximation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

QuTree: A tree tensor network package

Here we present QuTree, a C++ library for tree tensor network approaches. QuTree provides class structures for tensors, tensor trees, and related linear algebra functions that facilitate the fast development of tree tensor network approaches such as the multilayer multiconfigurational time-dependent Hartree approach or the density matrix renormalization group approach and its various extensions. We investigate the efficiency of relevant tensor and tensor network operations and show that the overhead for managing the network structure is negligible, even in cases with a million leaves and small tensors. QuTree focuses on providing simple, high-level routines while retaining easy access to the backend to facilitate novel developments. We demonstrate the capabilities of the package by computing the eigenstates of coupled harmonic oscillator Hamiltonians and performing random circuit simulations on a virtual quantum computer.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Progress on Complex Langevin simulations of a finite density matrix model for QCD

We study the Stephanov model, which is an RMT model for QCD at finite density, using the Complex Langevin algorithm. Naive implementation of the algorithm shows convergence towards the phase quenched or quenched theory rather than to intended theory with dynamical quarks. A detailed analysis of this issue and a potential resolution of the failure of this algorithm are discussed. We study the effect of gauge cooling on the Dirac eigenvalue distribution and time evolution of the norm for various cooling norms, which were specifically designed to remove the pathologies of the complex Langevin evolution. The cooling is further supplemented with a shifted representation for the random matrices. Unfortunately, none of these modifications generate a substantial improvement on the complex Langevin evolution and the final results still do not agree with the analytical predictions.

Bloch, Jacques↗