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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 OSTI2013

Vacuum birefringence in strong magnetic fields: (I) Photon polarization tensor with all the Landau levels

Photons propagating in strong magnetic fields are subject to a phenomenon called the 'vacuum birefringence' where refractive indices of two physical modes both deviate from unity and are different from each other. We compute the vacuum polarization tensor of a photon in a static and homogeneous magnetic field by utilizing Schwinger's proper-time method, and obtain a series representation as a result of double integrals analytically performed with respect to proper-time variables. The outcome is expressed in terms of an infinite sum of known functions which is plausibly interpreted as summation over all the Landau levels of fermions. Each contribution from infinitely many Landau levels yields a kinematical condition above which the contribution has an imaginary part. This indicates decay of a sufficiently energetic photon into a fermion-antifermion pair with corresponding Landau level indices. Since we do not resort to any approximation, our result is applicable to the calculation of refractive indices in the whole kinematical region of a photon momentum and in any magnitude of the external magnetic field. - Highlights: Black-Right-Pointing-Pointer Vacuum birefringence is studied in the presence of externally applied magnetic field. Black-Right-Pointing-Pointer A general framework is given on the basis of a vacuum polarization tensor of photon. Black-Right-Pointing-Pointer A resummed vacuum polarization tensor is calculated analytically and exactly. Black-Right-Pointing-Pointer Contributions of all the Landau levels are obtained in the form of an infinite sum. Black-Right-Pointing-Pointer Threshold behavior of real-photon decay is obtained at the each Landau level.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2011

Sparse tensor spherical harmonics approximation in radiative transfer

The stationary monochromatic radiative transfer equation is a partial differential transport equation stated on a five-dimensional phase space. To obtain a well-posed problem, boundary conditions have to be prescribed on the inflow part of the domain boundary. We solve the equation with a multi-level Galerkin FEM in physical space and a spectral discretization with harmonics in solid angle and show that the benefits of the concept of sparse tensor products, known from the context of sparse grids, can also be leveraged in combination with a spectral discretization. Our method allows us to include high spectral orders without incurring the 'curse of dimension' of a five-dimensional computational domain. Neglecting boundary conditions, we find analytically that for smooth solutions, the convergence rate of the full tensor product method is retained in our method up to a logarithmic factor, while the number of degrees of freedom grows essentially only as fast as for the purely spatial problem. For the case with boundary conditions, we propose a splitting of the physical function space and a conforming tensorization. Numerical experiments in two physical and one angular dimension show evidence for the theoretical convergence rates to hold in the latter case as well.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

The tensor-train stochastic finite volume method for uncertainty quantification

The stochastic finite volume method offers an efficient one-pass approach for assessing uncertainty in hyperbolic conservation laws. Still, it struggles with the curse of dimensionality when dealing with multiple stochastic variables. Here, we introduce the stochastic finite volume method within the tensor-train framework to counteract this limitation. This integration, however, comes with its own set of difficulties, mainly due to the propensity for shock formation in hyperbolic systems. To overcome these issues, we have developed a tensor-train-adapted stochastic finite volume method that employs a global WENO reconstruction, making it suitable for such complex systems. This approach represents the first step in designing tensor-train techniques for hyperbolic systems and conservation laws involving shocks.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Cross-scale efficient tensor contractions for coupled cluster computations through multiple programming model backends

Coupled-cluster methods provide highly accurate models of molecular structure through explicit numerical calculation of tensors representing the correlation between electrons. These calculations are dominated by a sequence of tensor contractions, motivating the development of numerical libraries for such operations. While based on matrix–matrix multiplication, these libraries are specialized to exploit symmetries in the molecular structure and in electronic interactions, and thus reduce the size of the tensor representation and the complexity of contractions. The resulting algorithms are irregular and their parallelization has been previously achieved via the use of dynamic scheduling or specialized data decompositions. We introduce our efforts to extend the Libtensor framework to work in the distributed memory environment in a scalable and energy-efficient manner. We achieve up to 240× speedup compared with the optimized shared memory implementation of Libtensor. We attain scalability to hundreds of thousands of compute cores on three distributed-memory architectures (Cray XC30 and XC40, and IBM Blue Gene/Q), and on a heterogeneous GPU-CPU system (Cray XK7). As the bottlenecks shift from being compute-bound DGEMM's to communication-bound collectives as the size of the molecular system scales, we adopt two radically different parallelization approaches for handling load-imbalance, tasking and bulk synchronous models. Nevertheless, we preserve a unified interface to both programming models to maintain the productivity of computational quantum chemists.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Enhanced tensor polarization in solid-state targets

In this work, we report measurements of enhanced tensor polarization on solid-state targets. The results here represent an increase in tensor polarization over that previously achieved in high energy and nuclear scattering experiments that focused on the measurement of tensor polarized observables. Enhancement techniques are used which require RF produced close to the Larmor frequency of the target spins and use selective semi-saturation resulting from two sources of irradiation, microwave for the DNP process and the additional RF used to manipulate the population of the energy levels in the target material. The spin dynamics of the solid target are used to align the spins enhancing the ensemble average to improve the figure of merit of the scattering experiment. Target rotation at an optimized rate can lead to additional enhancement by applying selective semi-saturation in polycrystalline materials that possess a Pake doublet in their NMR signal.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

Systematic Generation of Moment Invariant Bases for 2D and 3D Tensor Fields

Moment invariants have been successfully applied to pattern detection tasks in 2D and 3D scalar, vector, and matrix valued data. However so far no flexible basis of invariants exists, i.e., no set that is optimal in the sense that it is complete and independent for every input pattern. Here, we prove that a basis of moment invariants can be generated that consists of tensor contractions of not more than two different moment tensors each under the conjecture of the set of all possible tensor contractions to be complete. This result allows us to derive the first generator algorithm that produces flexible bases of moment invariants with respect to orthogonal transformations by selecting a single non-zero moment to pair with all others in these two-factor products. Since at least one non-zero moment can be found in every non-zero pattern, this approach always generates a complete set of descriptors.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Determination of the mutual orientation between proton CSA tensors mediated through band-selective 1 H– 1 H recoupling under fast MAS

We report the mutual orientation of nuclear spin interaction tensors provides critical information on the conformation and arrangement of molecules in chemicals, materials, and biological systems at an atomic level. Proton is a ubiquitous and important element in a variety of substances, and its NMR is highly sensitive due to their virtually 100% natural abundance and large gyromagnetic ratio. Nevertheless, the measurement of mutual orientation between the 1 H CSA tensors has remained largely untouched in the past due to strong 1 H– 1 H homonuclear interactions in a dense network of protons. In this study, we have developed a proton-detected 3D 1 H CSA/ 1 H CSA/ 1 H CS correlation method that utilizes three techniques to manage homonuclear interactions, namely fast magic-angle spinning, windowless C-symmetry-based CSA recoupling (windowless-ROCSA), and a band-selective 1 H– 1 H polarization transfer. The asymmetric 1 H CSA/ 1 H CSA correlated powder patterns produced by the C-symmetry-based methods are highly sensitive to the sign and asymmetry parameter of the 1 H CSA, and the Euler angle β as compared to the symmetric pattern obtained by the existing γ-encoded R-symmetry-based CSA/CSA correlation methods and allows a larger spectral area for data fitting. These features are beneficial for determining the mutual orientation between the nuclear spin interaction tensors with improved accuracy.

1H CSA↗
DOE OSTI2012

Effects of realistic tensor force on nuclear structure

First-order tensor-force effects on nuclear structure are investigated in the self-consistent mean-field and RPA calculations with the M3Y-type semi-realistic interactions, which contain the realistic tensor force. The tensor force plays a key role in Z- or N-dependence of the shell structure, and in transitions involving spin degrees-of-freedom. It is demonstrated that the semi-realistic interactions successfully describe the N-dependence of the shell structure in the proton-magic nuclei (e.g. Ca and Sn), and the magnetic transitions (e.g. M1 transition in {sup 208}Pb).

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2014

Experimental determination of the complex stiffness tensor and Euler angles in anisotropic media using ultrasonic waves

The aim of this work is to measure the complex elastic tensor and Euler angles in very complex anisotropic media like austenitic steel welds, by inverse problem resolution from experimental data. The obtained experimental characteristics of the anisotropic material will be injected in a FE code developed by EDF enabling the simulation of an actual ultrasonic NDE of welds. The present work aims to provide reliable input data to the 3D future development of the code. In particular, this complex elastic tensor will allow to predict by modeling beam skewing ant attenuation in an austenitic weld. The investigation of such anisotropic media is very complex because of the directional dependency of the elastic stiffness tensor. Then we will discuss the use of a hybrid genetic algorithm to overcome this difficulty. The identification method is based on waveforms spectra reconstruction associated to a physical model describing wave propagation in plates, during underwater measurements. The entire procedure is qualified and validated using simulated data. Moreover, a comparison of the estimated elastic coefficients with literature values and ultrasonic measurements obtained in transmission is also given, at the end of the paper.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Temperature effects in first-principles solid state calculations of the chemical shielding tensor made simple

We study the effects of atomic vibrations on the solid-state chemical shielding tensor using first principles density functional theory calculations. At the harmonic level, we use a Monte Carlo method and a perturbative expansion. The Monte Carlo method is accurate but computationally expensive, while the perturbative method is computationally more efficient, but approximate. We find excellent agreement between the two methods for both the isotropic shift and the shielding anisotropy. The effects of zero-point quantum mechanical nuclear motion are important up to relatively high temperatures: at 500 K they still represent about half of the overall vibrational contribution. We also investigate the effects of anharmonic vibrations, finding that their contribution to the zero-point correction to the chemical shielding tensor is small. We exemplify these ideas using magnesium oxide and the molecular crystals L-alanine and β-aspartyl-L-alanine. We therefore propose as the method of choice to incorporate the effects of temperature in solid state chemical shielding tensor calculations using the perturbative expansion within the harmonic approximation. This approach is accurate and requires a computational effort that is about an order of magnitude smaller than that of dynamical or Monte Carlo approaches, so these effects might be routinely accounted for.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Extracting the diffusion tensor from molecular dynamics simulation with Milestoning

We propose an algorithm to extract the diffusion tensor from Molecular Dynamics simulations with Milestoning. A Kramers-Moyal expansion of a discrete master equation, which is the Markovian limit of the Milestoning theory, determines the diffusion tensor. To test the algorithm, we analyze overdamped Langevin trajectories and recover a multidimensional Fokker-Planck equation. The recovery process determines the flux through a mesh and estimates local kinetic parameters. Rate coefficients are converted to the derivatives of the potential of mean force and to coordinate dependent diffusion tensor. We illustrate the computation on simple models and on an atomically detailed system—the diffusion along the backbone torsions of a solvated alanine dipeptide.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Proton chemical shift tensors determined by 3D ultrafast MAS double-quantum NMR spectroscopy

Proton NMR spectroscopy in the solid state has recently attracted much attention owing to the significant enhancement in spectral resolution afforded by the remarkable advances in ultrafast magic angle spinning (MAS) capabilities. In particular, proton chemical shift anisotropy (CSA) has become an important tool for obtaining specific insights into inter/intra-molecular hydrogen bonding. However, even at the highest currently feasible spinning frequencies (110–120 kHz), {sup 1}H MAS NMR spectra of rigid solids still suffer from poor resolution and severe peak overlap caused by the strong {sup 1}H–{sup 1}H homonuclear dipolar couplings and narrow {sup 1}H chemical shift (CS) ranges, which render it difficult to determine the CSA of specific proton sites in the standard CSA/single-quantum (SQ) chemical shift correlation experiment. Herein, we propose a three-dimensional (3D) {sup 1}H double-quantum (DQ) chemical shift/CSA/SQ chemical shift correlation experiment to extract the CS tensors of proton sites whose signals are not well resolved along the single-quantum chemical shift dimension. As extracted from the 3D spectrum, the F1/F3 (DQ/SQ) projection provides valuable information about {sup 1}H–{sup 1}H proximities, which might also reveal the hydrogen-bonding connectivities. In addition, the F2/F3 (CSA/SQ) correlation spectrum, which is similar to the regular 2D CSA/SQ correlation experiment, yields chemical shift anisotropic line shapes at different isotropic chemical shifts. More importantly, since the F2/F1 (CSA/DQ) spectrum correlates the CSA with the DQ signal induced by two neighboring proton sites, the CSA spectrum sliced at a specific DQ chemical shift position contains the CSA information of two neighboring spins indicated by the DQ chemical shift. If these two spins have different CS tensors, both tensors can be extracted by numerical fitting. We believe that this robust and elegant single-channel proton-based 3D experiment provides useful atomistic-level structural and dynamical information for a variety of solid systems that possess high proton density.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

The spin-partitioned total position-spread tensor: An application to Heisenberg spin chains

The spin partition of the Total Position-Spread (TPS) tensor has been performed for one-dimensional Heisenberg chains with open boundary conditions. Both the cases of a ferromagnetic (high-spin) and an anti-ferromagnetic (low-spin) ground-state have been considered. In the case of a low-spin ground-state, the use of alternating magnetic couplings allowed to investigate the effect of spin-pairing. The behavior of the spin-partitioned TPS (SP-TPS) tensor as a function of the number of sites turned to be closely related to the presence of an energy gap between the ground-state and the first excited-state at the thermodynamic limit. Indeed, a gapped energy spectrum is associated to a linear growth of the SP-TPS tensor with the number of sites. On the other hand, in gapless situations, the spread presents a faster-than-linear growth, resulting in the divergence of its per-site value. Finally, for the case of a high-spin wave function, an analytical expression of the dependence of the SP-TPS on the number of sites n and the total spin-projection S{sub z} has been derived.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

The general dielectric tensor for bi-kappa magnetized plasmas

In this paper, we derive the dielectric tensor for a plasma containing particles described by an anisotropic superthermal (bi-kappa) velocity distribution function. The tensor components are written in terms of the two-variables kappa plasma special functions, recently defined by Gaelzer and Ziebell [Phys. Plasmas 23, 022110 (2016)]. We also obtain various new mathematical properties for these functions, which are useful for the analytical treatment, numerical implementation, and evaluation of the functions and, consequently, of the dielectric tensor. The formalism developed here and in the previous paper provides a mathematical framework for the study of electromagnetic waves propagating at arbitrary angles and polarizations in a superthermal plasma.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Constructing tensor network influence functionals for general quantum dynamics

Here, we describe an iterative formalism to compute influence functionals that describe the general quantum dynamics of a subsystem beyond the assumption of linear coupling to a quadratic bath. We use a space-time tensor network representation of the influence functional and investigate its approximability in terms of its bond dimension and time-like entanglement in the tensor network description. We study two numerical models, the spin-boson model and a model of interacting hard-core bosons in a 1D harmonic trap. We find that the influence functional and the intermediates involved in its construction can be efficiently approximated by low bond dimension tensor networks in certain dynamical regimes, which allows the quantum dynamics to be accurately computed for longer times than with direct time evolution methods. However, as one iteratively integrates out the bath, the correlations in the influence functional can first increase before decreasing, indicating that the final compressibility of the influence functional is achieved via non-trivial cancellation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

On stability of diagonal actions and tensor invariants

For a connected simply connected semisimple algebraic group G we prove the existence of invariant tensors in certain tensor powers of rational G-modules and establish relations between the existence of such invariant tensors and stability of diagonal actions of G on affine algebraic varieties. Bibliography: 12 titles.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Newton-based optimization for Kullback-Leibler nonnegative tensor factorizations

Tensor factorizations with nonnegativity constraints have found application in analysing data from cyber traffic, social networks, and other areas. We consider application data best described as being generated by a Poisson process (e.g. count data), which leads to sparse tensors that can be modelled by sparse factor matrices. In this paper, we investigate efficient techniques for computing an appropriate canonical polyadic tensor factorization based on the Kullback–Leibler divergence function. We propose novel subproblem solvers within the standard alternating block variable approach. Our new methods exploit structure and reformulate the optimization problem as small independent subproblems. We employ bound-constrained Newton and quasi-Newton methods. Finally, we compare our algorithms against other codes, demonstrating superior speed for high accuracy results and the ability to quickly find sparse solutions.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

GUT-scale inflation with sizeable tensor modes

A sizeable tensor-to-scalar ratio, such as recently claimed by BICEP2, would imply a scale of inflation at the typical scale of supersymmetric grand unification. This could be an accident, or strong support for supersymmetric theories. Models of F-term hybrid inflation naturally connect the GUT scale with the inflationary scale, but they also predict the tensor-to-scalar ratio to be unmeasurably small. In this work we analyze a general UV embedding of F-term hybrid inflation into a supergravity theory with a general Kähler potential. The CMB observables are generated during the early phase of inflation, at large inflaton values, where the potential is dominated by Planck-suppressed operators. Tuning the leading higher-order terms can give an inflaton potential with sizeable tensor fluctuations and a field excursion which is still sub-Planckian but close to the Planck scale, as expected from the Lyth bound.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗