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At least 1,477 records · Page 82

A flexible class of priors for orthonormal matrices with basis function-specific structure

Statistical modeling of high-dimensional matrix-valued data motivates the use of a low-rank representation that simultaneously summarizes key characteristics of the data and enables dimension reduction. Low-rank representations commonly factor the original data into the product of orthonormal basis functions and weights, where each basis function represents an independent feature of the data. However, the basis functions in these factorizations are typically computed using algorithmic methods that cannot quantify uncertainty or account for basis function correlation structure a priori. While there exist Bayesian methods that allow for a common correlation structure across basis functions, empirical examples motivate the need for basis function-specific dependence structure. We propose a prior distribution for orthonormal matrices that can explicitly model basis function-specific structure. The prior is used within a general probabilistic model for singular value decomposition to conduct posterior inference on the basis functions while accounting for measurement error and fixed effects. We discuss how the prior specification can be used for various scenarios and demonstrate favorable model properties through synthetic data examples. Finally, we apply our method to two-meter air temperature data from the Pacific Northwest, enhancing our understanding of the Earth system’s internal variability.

97 MATHEMATICS AND COMPUTING↗

Finite-temperature density matrix embedding theory

We describe a formulation of the density matrix embedding theory at finite temperature. We present a generalization of the ground-state bath orbital construction that embeds a mean-field finite-temperature density matrix up to a given order in the Hamiltonian, or the Hamiltonian up to a given order in the density matrix. In this work, we assess the performance of the finite-temperature density matrix embedding on the one-dimensional Hubbard model both at half-filling and away from it, and the two-dimensional Hubbard model at half-filling, comparing to exact data where available, as well as results from finite-temperature density matrix renormalization group, dynamical mean-field theory, and dynamical cluster approximations. The accuracy of finite-temperature density matrix embedding appears comparable to that of the ground-state theory, with, at most, a modest increase in bath size, and competitive with that of cluster dynamical mean-field theory.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Machine-learning prediction for quasiparton distribution function matrix elements

There have been rapid developments in the direct calculation in lattice QCD (LQCD) of the Bjorken-x dependence of hadron structure through large-momentum effective theory (LaMET). LaMET overcomes the previous limitation of LQCD to moments (that is, integrals over Bjorken x) of hadron structure, allowing LQCD to directly provide the kinematic regions where the experimental values are least known. LaMET requires large-momentum hadron states to minimize its systematics and allow us to reach small- x reliably. This means that very fine lattice spacing to minimize lattice artifacts at order $(P_za)^n$ will become crucial for next-generation LaMET-like structure calculations. Furthermore, such calculations require operators with long Wilson-link displacements, especially in finer lattice units, increasing the communication costs relative to that of the propagator inversion. In this work, we explore whether machine-learning algorithms can make predictions of correlators to reduce the computational cost of these LQCD calculations. We consider two algorithms, gradient-boosting decision tree and linear models, applied to LaMET data, the matrix elements needed to determine the kaon and $η_s$ unpolarized parton distribution functions (PDFs), meson distribution amplitude (DA), and the nucleon gluon PDF. We find that both algorithms can reliably predict the target observables with different prediction accuracy and systematic errors. The predictions from smaller displacement z to larger ones work better than those for momentum p due to the higher correlation among the data.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Finite-size subthermal regime in disordered SU ( N ) -symmetric Heisenberg chains

SU⁡(N) symmetry is incompatible with the many-body localized (MBL) phase, even when strong disorder is present. However, recent studies have shown that finite-size SU⁡(2) systems exhibit nonergodic, subthermal behavior, characterized by the breakdown of the eigenstate thermalization hypothesis, and by the excited eigenstates entanglement entropy that is intermediate between area and volume law. In this paper, we extend previous studies of the SU⁡(2)-symmetric disordered Heisenberg model to larger systems, using the time-dependent density matrix renormalization group (tDMRG) method. We simulate quench dynamics from weakly entangled initial states up to long times, finding robust subthermal behavior at stronger disorder. Although we find an increased tendency towards thermalization at larger system sizes, the subthermal regime persists at intermediate time scales, nevertheless, and therefore should be accessible experimentally. At weaker disorder, we observe signatures of thermalization; however, entanglement entropy exhibits slow sublinear growth, in contrast to conventional thermalizing systems. Furthermore, we study dynamics of the SU⁡(3)-symmetric disordered Heisenberg model. Similarly, strong disorder drives the system into subthermal regime, albeit thermalizing phase is broader compared to the SU⁡(2) case. Finally, our findings demonstrate the robustness of the subthermal regime in spin chains with non-Abelian continuous symmetry, and are consistent with eventual thermalization at large system sizes and long time scales, suggested by previous studies.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Renormalization of quantum discord and Bell nonlocality in the XXZ model with Dzyaloshinskii–Moriya interaction

In this paper, we have investigated the dynamical behaviors of the two important quantum correlation witnesses, i.e. geometric quantum discord (GQD) and Bell–CHSH inequality in the XXZ model with DM interaction by employing the quantum renormalization group (QRG) method. The results have shown that the anisotropy suppresses the quantum correlations while the DM interaction can enhance them. Meanwhile, using the QRG method we have studied the quantum phase transition of GQD and obtained two saturated values, which are associated with two different phases: spin-fluid phase and the Néel phase. It is worth mentioning that the block–block correlation is not strong enough to violate the Bell–CHSH inequality in the whole iteration steps. Moreover, the nonanalytic phenomenon and scaling behavior of Bell inequality are discussed in detail. As a byproduct, the conjecture that the exact lower and upper bounds of Bell inequality versus GQD can always be established for this spin system although the given density matrix is a general X state.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Molecular dynamics-based multiscale damage initiation model for CNT/epoxy nanopolymers

This study presents a methodology that accurately simulates the brittle behavior of epoxy polymers initiating at the molecular level due to bond elongation and subsequent bond dissociation. The system investigated in this study comprises a combination of crystalline carbon nanotubes (CNTs) dispersed in epoxy polymer molecules. Molecular dynamics (MD) simulations are performed with an appropriate bond order-based force field to capture deformation-induced bond dissociation between atoms within the simulation volume. During deformation, the thermal vibration of molecules causes the elongated bonds to re-equilibrate; thus, the effect of mechanical deformation on bond elongation and scission cannot be captured effectively. This issue is overcome by deforming the simulation volume at zero temperature—a technique adopted from the concept of quasi-continuum and demonstrated successfully in the authors’ previous work. Results showed that a combination of MD deformation tests with ultra-high strain rates at near-zero temperatures provides a computationally efficient alternative for the study of bond dissociation phenomenon in amorphous epoxy polymer. In this paper, the ultra-high strain rate deformation approach is extended to the CNT-epoxy system at various CNT weight fractions and the corresponding bond disassociation energy extracted from the simulation volume is used as input to a low-fidelity continuum damage mechanics (CDM) model to demonstrate the bridging of length scales and to study matrix failure at the microscale. The material parameters for the classical CDM model are directly obtained from physics-based atomistic simulations, thus improving the accuracy of the multiscale approach.

36 MATERIALS SCIENCE↗

Computational simulation of the creep-rupture process in filamentary composite materials

A computational simulation of the internal damage accumulation which causes the creep-rupture phenomenon in filamentary composite materials is developed. The creep-rupture process involves complex interactions between several damage mechanisms. A statistically-based computational simulation using a time-differencing approach is employed to model these progressive interactions. The finite element method is used to calculate the internal stresses. The fibers are modeled as a series of bar elements which are connected transversely by matrix elements. Flaws are distributed randomly throughout the elements in the model. Load is applied, and the properties of the individual elements are updated at the end of each time step as a function of the stress history. The simulation is continued until failure occurs. Several cases, with different initial flaw dispersions, are run to establish a statistical distribution of the time-to-failure. The calculations are performed on a supercomputer. The simulation results compare favorably with the results of creep-rupture experiments conducted at the Lawrence Livermore National Laboratory.

Slattery, Kerry T.↗

Micromechanics for ceramic matrix composites

The fiber substructuring concepts and the micromechanics equations that are embedded in the Ceramic Matrix Composite Analyzer (CEMCAN) computer code are described as well as the code itself, its current features and capabilities, and some examples to demonstrate the code's versatility. The methodology is equally applicable to metal matrix and polymer matrix composites. The prediction of ply mechanical and thermal properties agree very well with the existing models in the Integrated Composite Analyzer and the Ceramic Matrix Composite Analyzer, lending credence to the fiber substructuring approach. Fiber substructuring can capture greater local detail than conventional unit-cell-based micromechanical theories. It offers promise in simulating complex aspects of micromechanics in ceramic matrix composites.

Murthy, P. L. N.↗

Accelerating population balance-Monte Carlo simulation for coagulation dynamics from the Markov jump model, stochastic algorithm and GPU parallel computing

This paper proposes a comprehensive framework for accelerating population balance-Monte Carlo (PBMC) simulation of particle coagulation dynamics. By combining Markov jump model, weighted majorant kernel and GPU (graphics processing unit) parallel computing, a significant gain in computational efficiency is achieved. The Markov jump model constructs a coagulation-rule matrix of differentially-weighted simulation particles, so as to capture the time evolution of particle size distribution with low statistical noise over the full size range and as far as possible to reduce the number of time loopings. Here three coagulation rules are highlighted and it is found that constructing appropriate coagulation rule provides a route to attain the compromise between accuracy and cost of PBMC methods. Further, in order to avoid double looping over all simulation particles when considering the two-particle events (typically, particle coagulation), the weighted majorant kernel is introduced to estimate the maximum coagulation rates being used for acceptance–rejection processes by single-looping over all particles, and meanwhile the mean time-step of coagulation event is estimated by summing the coagulation kernels of rejected and accepted particle pairs. The computational load of these fast differentially-weighted PBMC simulations (based on the Markov jump model) is reduced greatly to be proportional to the number of simulation particles in a zero-dimensional system (single cell). Finally, for a spatially inhomogeneous multi-dimensional (multi-cell) simulation, the proposed fast PBMC is performed in each cell, and multiple cells are parallel processed by multi-cores on a GPU that can implement the massively threaded data-parallel tasks to obtain remarkable speedup ratio (comparing with CPU computation, the speedup ratio of GPU parallel computing is as high as 200 in a case of 100 cells with 10 000 simulation particles per cell). These accelerating approaches of PBMC are demonstrated in a physically realistic Brownian coagulation case. The computational accuracy is validated with benchmark solution of discrete-sectional method. The simulation results show that the comprehensive approach can attain very favorable improvement in cost without sacrificing computational accuracy.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

A cavitation and dynamic void growth model for a general class of strain-softening amorphous materials

In this work, we derive a homogenized framework for cavitation and dynamic void growth in a general class of strain-softening materials with particular emphasis on amorphous materials. Analytic solutions are derived by considering an assemblage of spherical shells subject to dynamic hydrostatic tensile pressure. The isochoric response of the matrix material is captured by a free volume theory based amorphous viscoplasticity model. The framework accounts for the coupled rate-dependent, strain-softening behavior typically exhibited in amorphous materials. Validation of the homogenized theory is carried out against numerous direct numerical simulations with excellent agreement. Furthermore, we find that a reduction in cavitation strength and significant acceleration of dynamic void growth rates is induced as a consequence of strain-softening in the amorphous matrix material. Lastly, the model is utilized to interpret some non-intuitive experimental observations of amorphous materials subject to shock compression and subsequent spall failure.

36 MATERIALS SCIENCE↗

Fiber shape effects on metal matrix composite behavior

The effects of different fiber shapes on the behavior of metal matrix composites is computationally simulated. A three-dimensional finite element model consisting of a group of nine unidirectional fibers in a three by three unit cell array of a SiC/Ti-15-3 metal matrix composite is used in the analysis. The model is employed to represent five fiber shapes that include a circle, an ellipse, a kidney, and two different cross shapes. The distribution of stresses and the composite material properties, such as moduli, coefficients of thermal expansion, and Poisson's ratios, are obtained from the finite element analysis using the various fiber shapes. Comparisons of these results are used to determine the sensitivity of the composite behavior to the different fiber shapes. In general, fiber dominated properties are not affected by fiber geometry and matrix dominated properties are only moderately affected.

Brown, H. C.↗

CFT and lattice correlators near an RG domain wall between minimal models

Conformal interfaces separating two conformal field theories (CFTs) provide maps between different CFTs, and naturally exist in nature as domain walls between different phases. One particularly interesting construction of a conformal interface is the renormalization group (RG) domain wall between CFTs. For a given Virasoro minimal model \mathcal{M}_{k+3,k+2} ℳ k + 3 , k + 2 , an RG domain wall can be generated by a specific deformation which triggers an RG flow towards its adjacent Virasoro minimal model \mathcal{M}_{k+2,k+1} ℳ k + 2 , k + 1 with the deformation turned on over part of the space. An algebraic construction of this domain wall was proposed by Gaiotto in [J. High Energy Phys. 12, 103 (2012)]. In this paper, we will provide a study of this RG domain wall for the minimal case k=2 k = 2 , which can be thought of as a nonperturbative check of the construction. In this case the wall is separating the Tricritical Ising Model (TIM) CFT and the Ising Model (IM) CFT. We will check the analytical results of correlation functions from the RG brane construction with the numerical density matrix renormalization group (DMRG) calculation using a lattice model proposed in [arXiv.1206.1332, Science 344, 280 (2014)], and find a perfect agreement. We comment on possible experimental realizations of this RG domain wall.

Cogburn, Cameron V.↗

Random circuit block-encoded matrix and a proposal of quantum LINPACK benchmark

The LINPACK benchmark reports the performance of a computer for solving a system of linear equations with dense random matrices. Although this task was not designed with a real application directly in mind, the LINPACK benchmark has been used to define the list of TOP500 supercomputers since the debut of the list in 1993. We propose that a similar benchmark, called the quantum LINPACK benchmark, could be used to measure the whole machine performance of quantum computers. The success of the quantum LINPACK benchmark should be viewed as the minimal requirement for a quantum computer to perform a useful task of solving linear algebra problems, such as linear systems of equations. We propose an input model called the Random Circuit Block-Encoded Matrix (RACBEM), which is a proper generalization of a dense random matrix in the quantum setting. The RACBEM model is efficient to be implemented on a quantum computer and can be designed to optimally adapt to any given quantum architecture, with relying on a black-box quantum compiler. Besides solving linear systems, the RACBEM model can be used to perform a variety of linear algebra tasks relevant to many physical applications, such as computing spectral measures, time series generated by a Hamiltonian simulation, and thermal averages of the energy. We implement these linear algebra operations on IBM Q quantum devices as well as quantum virtual machines, and demonstrate their performance in solving scientific computing problems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Development of Nepheline Models for Hanford HLW Glass

The work included the design, fabrication, and characterization of a matrix of 35 new highAl HLW glasses and assessment and development of new models for nepheline formation.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Simulating cosmologies beyond ΛCDM with PINOCCHIO

We present a method that extends the capabilities of the PINpointing Orbit-Crossing Collapsed HIerarchical Objects (PINOCCHIO) code, allowing it to generate accurate dark matter halo mock catalogues in cosmological models where the linear growth factor and the growth rate depend on scale. Such cosmologies comprise, among others, models with massive neutrinos and some classes of modified gravity theories. We validate the code by comparing the halo properties from PINOCCHIO against N-body simulations, focusing on cosmologies with massive neutrinos: νΛCDM. We analyse the halo mass function, halo two-point correlation function and halo power spectrum, showing that PINOCCHIO reproduces the results from simulations with the same level of precision as the original code (∼ 5–10%). We demonstrate that the abundance of halos in cosmologies with massless and massive neutrinos from PINOCCHIO matches very well the outcome of simulations, and point out that PINOCCHIO can reproduce the Ω{sub ν}–σ{sub 8} degeneracy that affects the halo mass function. We finally show that the clustering properties of the halos from PINOCCHIO matches accurately those from simulations both in real and redshift-space, in the latter case up to k = 0.3 h Mpc{sup −1}. We emphasize that the computational time required by PINOCCHIO to generate mock halo catalogues is orders of magnitude lower than the one needed for N-body simulations. This makes this tool ideal for applications like covariance matrix studies within the standard ΛCDM model but also in cosmologies with massive neutrinos or some modified gravity theories.

79 ASTRONOMY AND ASTROPHYSICS↗

Three-dimensional Model of Tissue and Heavy Ions Effects

A three-dimensional tissue model was incorporated into a new Monte Carlo algorithm that simulates passage of heavy ions in a tissue box . The tissue box was given as a realistic model of tissue based on confocal microscopy images. The action of heavy ions on the cellular matrix for 2- or 3-dimensional cases was simulated. Cells were modeled as a cell culture monolayer in one example, where the data were taken directly from microscopy (2-d cell matrix), and as a multi-layer obtained from confocal microscopy (3-d case). Image segmentation was used to identify cells with precise areas/volumes in an irradiated cell culture monolayer, and slices of tissue with many cell layers. The cells were then inserted into the model box of the simulated physical space pixel by pixel. In the case of modeled tissues (3-d), the tissue box had periodic boundary conditions imposed, which extrapolates the technique to macroscopic volumes of tissue. For the real tissue (3-d), specific spatial patterns for cell apoptosis and necrosis are expected. The cell patterns were modeled based on action cross sections for apoptosis and necrosis estimated from current experimental data. A spatial correlation function indicating a higher spatial concentration of damaged cells from heavy ions relative to the low-LET radiation cell damage pattern is presented. The spatial correlation effects among necrotic cells can help studying microlesions in organs, and probable effects of directionality of heavy ion radiation on epithelium and endothelium.

Ponomarev, Artem L.↗

Pair Density Wave in the Doped t - J Model with Ring Exchange on a Triangular Lattice

In our previous study, we found a quantum spin liquid phase with a spinon Fermi surface in the two dimensional spin-1/2 Heisenberg model with four-spin ring exchange on a triangular lattice. In this work we dope the spinon Fermi surface phase by studying the $t - J$ model with four-spin ring exchange. We perform density matrix renormalization group calculations on four-leg cylinders of a triangular lattice and find that the dominant pair correlation function is that of a pair density wave; i.e., it is oscillatory while decaying with distance with a power law. The doping dependence of the period is studied. This is the first example where a pair density wave is the dominant pairing in a generic strongly interacting system where the pair density wave cannot be explained as a composite order and no special symmetry is required.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Deformation Behaviors of HIPped Foil Compared with Those of Sheet Titanium Alloys

Micromechanics-based modeling of composite material behaviors requires an accurate assessment of the constituent properties and behaviors. For the specific case of continuous-fiber-reinforced metal matrix composites (MMC's) manufactured from a foil/fiber/foil process, much emphasis has been placed on characterizing foil-based matrix materials that have been fabricated in the same way as the composite. Such materials are believed to yield mechanical properties and behaviors that are representative of the matrix constituent within the composite (in situ matrix). Therefore, these materials are desired for micromechanics modeling input. Unfortunately, such foils are extremely expensive to fabricate and procure because of the labor-intensive rolling process needed to produce them. As a potential solution to this problem that would maintain appropriately representative in situ properties, the matrix constituent could be characterized with sheet-based materials, which are considerably less expensive to manufacture than foils, are more readily procured, and result in fewer plies to obtain a desired panel thickness. The critical question is, however, does the consolidated sheet material exhibit the same properties and behaviors as do the consolidated foils? Researchers at NASA Lewis Research Center's Life Prediction Branch completed a detailed experimental investigation to answer this question for three titanium alloys commonly used in metal matrix composite form.

Castelli, Michael G.↗