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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Two charges on plane in a magnetic field I. “Quasi-equal” charges and neutral quantum system at rest cases

Low-lying bound states for the problem of two Coulomb charges of finite masses on a plane subject to a constant magnetic field B perpendicular to the plane are considered. Major emphasis is given to two systems: two charges with the equal charge-to-mass ratio (quasi-equal charges) and neutral systems with concrete results for the hydrogen atom and two electrons (quantum dot). It is shown that for these two cases, when a neutral system is at rest (the center-of-mass momentum is zero), some outstanding properties occur: in double polar coordinates in CMS (R,ϕ) and relative (ρ,φ) coordinate systems (i) the eigenfunctions are factorizable, all factors except for ρ-dependent are found analytically, they have definite relative angular momentum, (ii) dynamics in ρ-direction is the same for both systems being described by a funnel-type potential; (iii) at some discrete values of dimensionless magnetic fields b≤1 the system becomes quasi-exactly-solvable and a finite number of eigenfunctions in ρ are polynomials. The variational method is employed. Trial functions are based on combining for the phase of a wavefunction (a) the WKB expansion at large distances, (b) the perturbation theory at small distances (c) with a form of the known analytically (quasi-exactly-solvable) eigenfunctions. Such a form of trial function appears as a compact uniform approximation for lowest eigenfunctions. For the lowest states with relative magnetic quantum numbers s=0,1,2 this approximation gives not less than 7 s.d., 8 s.d., 9 s.d., respectively, for the total energy E(B) for magnetic fields 0.049a.u.<B<2000a.u. (hydrogen atom) and 0.025a.u.⋜B⋜1000a.u. (two electrons). The evolution of nodes of excited states with the magnetic field change is indicated. In the framework of convergent perturbation theory the corrections to proposed approximations are evaluated. -- Highlights: •Approximate solution for the low-lying eigenstates for two Coulomb charges given. •Factorization of eigenfunctions in double polar center-of-mass coordinates uncovered. •A magnetic field range varies from weak to ultra-strong, 1000–2000 a.u.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Mobilities of polydisperse hard spheres near a no-slip wall

In the article, we have derived an analytical formulation for far-field hydrodynamic interactions among unequal size hard spheres near a no-slip wall and have implemented the formulation in a Stokesian dynamics model to simulate a suspension of polydisperse particles in a semi-bounded domain. The formulation is based on the multipole expansion of the boundary integral of Stokes flow, and the mobility tensors are deduced from Fáxen’s law together with Green’s function for Stokes flow near a no-slip wall. Lubrication approximation is incorporated to account for the close-distance interactions between any two particles and also between the particles and the wall. The implementation is validated against previous formulations for equal size particles and against a boundary-element code for unequal size particles. The code can be used to simulate the Stokesian or Brownian interaction of unequal particles in presence of a no-slip wall. In the current study, we applied the Stokesian dynamics model to investigate the trajectories of two unequal hard spheres and their redistribution during sedimentation parallel to a wall. We further used it to demonstrate the cases of many-particle sedimentation toward or parallel to a wall.

catalysis (heterogeneous)↗
DOE OSTI2016

Planck intermediate results: XL. The Sunyaev-Zeldovich signal from the Virgo cluster

The Virgo cluster is the largest Sunyaev-Zeldovich (SZ) source in the sky, both in terms of angular size and total integrated flux. Planck’s wide angular scale and frequency coverage, together with its high sensitivity, enable a detailed study of this big object through the SZ effect. Virgo is well resolved by Planck, showing an elongated structure that correlates well with the morphology observed from X-rays, but extends beyond the observed X-ray signal. We find good agreement between the SZ signal (or Compton parameter, y c ) observed by Planck and the expected signal inferred from X-ray observations and simple analytical models. Owing to its proximity to us, the gas beyond the virial radius in Virgo can be studied with unprecedented sensitivity by integrating the SZ signal over tens of square degrees. In this paper, we study the signal in the outskirts of Virgo and compare it with analytical models and a constrained simulation of the environment of Virgo. Planck data suggest that significant amounts of low-density plasma surround Virgo, out to twice the virial radius. We find the SZ signal in the outskirts of Virgo to be consistent with a simple model that extrapolates the inferred pressure at lower radii, while assuming that the temperature stays in the keV range beyond the virial radius. The observed signal is also consistent with simulations and points to a shallow pressure profile in the outskirts of the cluster. This reservoir of gas at large radii can be linked with the hottest phase of the elusivewarm/hot intergalactic medium. Taking the lack of symmetry of Virgo into account, we find that a prolate model is favoured by the combination of SZ and X-ray data, in agreement with predictions. In conclusion, based on the combination of the same SZ and X-ray data, we constrain the total amount of gas in Virgo. Under the hypothesis that the abundance of baryons in Virgo is representative of the cosmic average, we also infer a distance for Virgo of approximately 18 Mpc, in good agreement with previous estimates.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Approximate DFT-based methods for generating diabatic states and calculating electronic couplings: models of two and more states

Four types of density functional theory (DFT)-based approaches are assessed in this work for the approximate construction of diabatic states and the evaluation of electronic couplings between these states. These approaches include the constrained DFT (CDFT) method, the constrained noninteracting electron (CNE) model to post-process Kohn–Sham operators, the approximate block-diagonalization (BD) of the Kohn–Sham operators, and the generalized Mulliken–Hush method. It is shown that the first three approaches provide a good description for long-distance intermolecular electron transfer (ET) reactions. On the other hand, inconsistent results were found when applying these approaches to intramolecular ET in strongly coupled, mixed-valence systems. Model analysis shows that this discrepancy is caused by the inappropriate use of the two-state model rather than the defects of the approaches themselves. The situation is much improved when more states are included in the model electronic Hamiltonian. The CNE and BD approaches can thus serve as efficient and robust alternatives for building ET models based on DFT calculations.

Yang, Chou-Hsun↗
DOE OSTI2016

Computationally efficient characterization of potential energy surfaces based on fingerprint distances

An analysis of the network defined by the potential energy minima of multi-atomic systems and their connectivity via reaction pathways that go through transition states allows us to understand important characteristics like thermodynamic, dynamic, and structural properties. Unfortunately computing the transition states and reaction pathways in addition to the significant energetically low-lying local minima is a computationally demanding task. We here introduce a computationally efficient method that is based on a combination of the minima hopping global optimization method and the insight that uphill barriers tend to increase with increasing structural distances of the educt and product states. This method allows us to replace the exact connectivity information and transition state energies with alternative and approximate concepts. Without adding any significant additional cost to the minima hopping global optimization approach, this method allows us to generate an approximate network of the minima, their connectivity, and a rough measure for the energy needed for their interconversion. This can be used to obtain a first qualitative idea on important physical and chemical properties by means of a disconnectivity graph analysis. Besides the physical insight obtained by such an analysis, the gained knowledge can be used to make a decision if it is worthwhile or not to invest computational resources for an exact computation of the transition states and the reaction pathways. Furthermore it is demonstrated that the here presented method can be used for finding physically reasonable interconversion pathways that are promising input pathways for methods like transition path sampling or discrete path sampling.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

ESTABLISHING A STEREOSCOPIC TECHNIQUE FOR DETERMINING THE KINEMATIC PROPERTIES OF SOLAR WIND TRANSIENTS BASED ON A GENERALIZED SELF-SIMILARLY EXPANDING CIRCULAR GEOMETRY

The twin-spacecraft STEREO mission has enabled simultaneous white-light imaging of the solar corona and inner heliosphere from multiple vantage points. This has led to the development of numerous stereoscopic techniques to investigate the three-dimensional structure and kinematics of solar wind transients such as coronal mass ejections (CMEs). Two such methods—triangulation and the tangent to a sphere—can be used to determine time profiles of the propagation direction and radial distance (and thereby radial speed) of a solar wind transient as it travels through the inner heliosphere, based on its time-elongation profile viewed by two observers. These techniques are founded on the assumption that the transient can be characterized as a point source (fixed φ, FP, approximation) or a circle attached to Sun-center (harmonic mean, HM, approximation), respectively. These geometries constitute extreme descriptions of solar wind transients, in terms of their cross-sectional extent. Here, we present the stereoscopic expressions necessary to derive propagation direction and radial distance/speed profiles of such transients based on the more generalized self-similar expansion (SSE) geometry, for which the FP and HM geometries form the limiting cases; our implementation of these equations is termed the stereoscopic SSE method. We apply the technique to two Earth-directed CMEs from different phases of the STEREO mission, the well-studied event of 2008 December and a more recent event from 2012 March. The latter CME was fast, with an initial speed exceeding 2000 km s{sup –1}, and highly geoeffective, in stark contrast to the slow and ineffectual 2008 December CME.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Color–magnitude diagram constraints on the metallicities, ages, and star formation history of the stellar populations in the Carina dwarf spheroidal galaxy

Victoria-Regina isochrones for −0.4 ⩽ [α/Fe] ⩽+0.4 and a wide range in [Fe/H], along with complementary zero-age horizontal branch (ZAHB) loci, have been applied to the color–magnitude diagram (CMD) of Carina. The color transformations that we have used have been “calibrated” so that isochrones provide excellent fits to the [(B−V){sub 0},M{sub V}] diagrams of M3 and M92 when well supported estimates of the globular cluster (GC) reddenings and metallicities are assumed. The adopted distance moduli, for both the GCs and Carina, are based on our ZAHB models, which are able to reproduce the old horizontal branch (HB) component (as well as the luminosity of the HB clump) of the dwarf spheroidal galaxy quite well—even if it spans a range in [Fe/H] of ∼1.5 dex, provided that [α/Fe] varies with [Fe/H] in approximately the way that has been derived spectroscopically. Ages derived here agree reasonably well with those found previously for the old and intermediate-age turnoff (TO) stars, as well as for the period of negligible star formation (SF) activity (∼6–10 Gyr ago). CMD simulations have been carried out for the faintest TO and subgiant stars. They indicate a clear preference for SF that lasted several Gyr instead of a short burst, with some indication that ages decrease with increasing [Fe/H]. In general, stellar models that assume spectroscopic metallicities provide satisfactory fits to the observations, including the thin giant branch of Carina, though higher oxygen abundances than those implied by the adopted values of [α/Fe] would have favorable consequences.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Emulation of seismic-phase traveltimes with machine learning

SUMMARY We present a machine learning (ML) method for emulating seismic-phase traveltimes that are computed using a global-scale 3-D earth model and physics-based ray tracing. Accurate traveltime predictions based on 3-D earth models are known to reduce the bias of event location estimates, increase our ability to assign phase labels to seismic detections and associate detections to events. However, practical use of 3-D models is challenged by slow computational speed and the unwieldiness of pre-computed lookup tables that are often large and have prescribed computational grids. In this work, we train a ML emulator using pre-computed traveltimes, resulting in a compact and computationally fast way to approximate traveltimes that are based on a 3-D earth model. Our model is trained using approximately 850 million P-wave traveltimes that are based on the global LLNL-G3D-JPS model, which was developed for more accurate event location. The training-set consists of traveltimes between 10 393 global seismic stations and randomly sampled event locations that provide a prescribed, distance-dependent geographic sample density for each station. Prediction accuracy is dependent on event-station distance and whether the station was included in the training set. For stations included in the training set the mean absolute deviation (MAD) of the difference between traveltimes computed using ray tracing through the 3-D model and the ML emulator for local, regional, and teleseismic distances are 0.090, 0.125 and 0.121 s, respectively. For tested station locations not included in the training set, MAD values for the three distance ranges increase to 0.173, 0.219 and 0.210 s, respectively. Empirical traveltime residuals for a global reference data are indistinguishable when ML emulation or the 3-D model is used to compute traveltimes. This result holds regardless of whether the recording station is used in ML training or not.

58 GEOSCIENCES↗
DOE OSTI2016

Holographic thermalization with initial long range correlation

Here, we studied the evolution of the Wightman correlator in a thermalizing state modeled by AdS 3 -Vaidya background. A prescription was given for calculating the Wightman correlator in coordinate space without using any approximation. For equal-time correlator , we obtained an enhancement factor v 2 due to long range correlation present in the initial state. This was missed by previous studies based on geodesic approximation. Moreover, we found that the long range correlation in initial state does not lead to significant modification to thermalization time as compared to known results with generic initial state. We also studied the spatially integrated Wightman correlator and showed evidence on the distinction between long distance and small momentum physics for an out-of-equilibrium state. We also calculated the radiation spectrum of particles weakly coupled to O and found that lower frequency mode approaches thermal spectrum faster than high frequency mode.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2014

Radioastron studies of the nearby, turbulent interstellar plasma with the longest space-ground interferometer baseline

RadioAstron space-ground very long baseline interferometry observations of the pulsar B0950+08, conducted with the 10 m Space Radio Telescope in conjunction with the Arecibo 300 m telescope and the Westerbork Synthesis Radio Telescope at a frequency of 324 MHz were analyzed in order to investigate plasma inhomogeneities in the direction of this nearby pulsar. The observations were conducted at a spacecraft distance of 330,000 km, resulting in a projected baseline of 220,000 km, providing the greatest angular resolution ever achieved at meter wavelengths. Our analysis is based on fundamental behavior of structure and coherence functions. We find that the pulsar shows scintillation on two frequency scales, both much less than the observing frequency, but modulation is less than 100%. We infer that the scattering is weak, but a refracting wedge disperses the scintillation pattern. The refraction angle of this 'cosmic prism' is measured as θ{sub 0} = 1.1-4.4 mas, with the refraction direction being approximately perpendicular to the observer velocity. We show that the observed parameters of scintillation effects indicate that two plasma layers lie along the line of sight to the pulsar, at distances of 4.4-16.4 pc and 26-170 pc, and traveling in different directions relative to the line of sight. Spectra of turbulence for the two layers are found to follow a power law with the indices γ{sub 1} = γ{sub 2} = 3.00 ± 0.08, significantly different from the index expected for a Kolmogorov spectrum of turbulence, γ = 11/3.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

SU-F-T-144: Analytical Closed Form Approximation for Carbon Ion Bragg Curves in Water

Purpose: Semi-empirical modeling is a powerful computational method in radiation dosimetry. A set of approximations exist for proton ion depth dose distribution (DDD) in water. However, the modeling is more complicated for carbon ions due to fragmentation. This study addresses this by providing and evaluating a new methodology for DDD modeling of carbon ions in water. Methods: The FLUKA, Monte Carlo (MC) general-purpose transport code was used for simulation of carbon DDDs for energies of 100–400 MeV in water as reference data model benchmarking. Based on Thomas Bortfeld’s closed form equation approximating proton Bragg Curves as a basis, we derived the critical constants for a beam of Carbon ions by applying models of radiation transport by Lee et. al. and Geiger to our simulated Carbon curves. We hypothesized that including a new exponential (κ) residual distance parameter to Bortfeld’s fluence reduction relation would improve DDD modeling for carbon ions. We are introducing an additional term to be added to Bortfeld’s equation to describe fragmentation tail. This term accounts for the pre-peak dose from nuclear fragments (NF). In the post peak region, the NF transport will be treated as new beams utilizing the Glauber model for interaction cross sections and the Abrasion- Ablation fragmentation model. Results: The carbon beam specific constants in the developed model were determined to be : p= 1.75, β=0.008 cm-1, γ=0.6, α=0.0007 cm MeV, σmono=0.08, and the new exponential parameter κ=0.55. This produced a close match for the plateau part of the curve (max deviation 6.37%). Conclusion: The derived semi-empirical model provides an accurate approximation of the MC simulated clinical carbon DDDs. This is the first direct semi-empirical simulation for the dosimetry of therapeutic carbon ions. The accurate modeling of the NF tail in the carbon DDD will provide key insight into distal edge dose deposition formation.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2024

Image-Based Failure Assessment of Li-Ion Batteries

In energy storage materials, strong electrochemical-mechanical coupling and highly anisotropic material properties contribute to the formation and propagation of micro-cracking during charge/discharge cycling, resulting in reduced performance and service life. In this work, a digital twin is created to investigate the performance of a heterogeneous Li-ion battery cathode and simulate degradation accumulation. Pixel-based model construction is used to represent the complex material geometries from microstructural images supplied by the National Renewable Energy Laboratory (NREL). Because of the expected large deformation and crack opening, the reproducing kernel particle method (RKPM), a meshfree method with discretization at the image pixels, is used to approximate the field variables: electrostatic potential, concentration, and displacement. An interface modified reproducing kernel (IM-RK) is constructed by scaling a smooth kernel function with an interface-distance function to achieve strategic discontinuity types (i.e. weak discontinuities for strain discontinuities and strong discontinuities for cracks) and alleviate Gibbs oscillations near these transition zones. Applications to the heterogeneous microstructures of Li-ion battery cathodes will be presented to demonstrate the effectiveness of the proposed methods. IM-RK is additionally used to inform how crack evolution in turn affects the coupled electro-chemo-mechanical behavior of the Li-ion battery cathode.

image-based modeling↗
DOE OSTI2017

The MARS15-based FermiCORD code system for calculation of the accelerator-induced residual dose

The FermiCORD code system, a set of codes based on MARS15 that calculates the accelerator-induced residual doses at experimental facilities of arbitrary configurations, has been developed. FermiCORD is written in C++ as an add-on to Fortran-based MARS15. The FermiCORD algorithm consists of two stages: 1) simulation of residual doses on contact with the surfaces surrounding the studied location and of radionuclide inventories in the structures surrounding those locations using MARS15, and 2) simulation of the emission of the nuclear decay gamma-quanta by the residuals in the activated structures and scoring the prompt doses of these gamma-quanta at arbitrary distances from those structures. The FermiCORD code system has been benchmarked against similar algorithms based on other code systems and showed a good agreement. In conclusion, the code system has been applied for calculation of the residual dose of the target station for the Mu2e experiment and the results have been compared to approximate dosimetric approaches.

43 PARTICLE ACCELERATORS↗
DOE OSTI2022

Unravelling the origin of extended radio emission in narrow-line Seyfert 1 galaxies with the JVLA

Narrow-line Seyfert 1 galaxies (NLS1s) are believed to be active galactic nuclei (AGN) in the early stages of their evolution. Several dozen of them have been found to host relativistic jets, whilst the majority of NLS1s have not even been detected in radio, emphasising the heterogeneity of the class in this band. In this paper, our aim is to determine the predominant source of radio emission in a sample of 44 NLS1s, selected based on their extended kiloparsec-scale radio morphologies at 5.2 GHz. Here, we accomplish this by analysing their spatially resolved radio spectral index maps, centred at 5.2 GHz, as the spectral index carries information about the production mechanisms of the emission. In addition, we utilise several diagnostics based on mid-infrared emission to estimate the star formation activity of their host galaxies. These data are complemented by archival data to draw a more complete picture of each source. We find an extraordinary diversity among our sample. Approximately equal fractions (~10–12 sources) of our sources can be identified as AGN-dominated, composite, and host-dominated. Among the AGN-dominated sources are a few NLS1s with very extended jets, reaching distances of tens of kiloparsecs from the nucleus. One of these, J0814+5609, hosts the most extended jets found in an NLS1 so far. We also identify five NLS1s that could be classified as compact steep-spectrum sources. In addition, one source shows a possible kiloparsec-scale relic that reaches well outside the host galaxy as well as restarted nuclear activity, and one could belong to the sub-class of NLS1s that host relativistic jets that seem to be absorbed at lower radio frequencies (< 10 GHz). We further conclude that, due to the variety seen in NLS1s, simple proxies, such as the star formation diagnostics also employed in this paper and the radio loudness parameter, are not ideal tools for characterising NLS1s. We emphasise the necessity of examining NLS1s as individuals instead of making assumptions based on their classification. When these issues are properly taken into account, NLS1s offer an exceptional environment for studying the interplay between the host galaxy and several AGN-related phenomena, such as jets and outflows.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

The role of large-amplitude motions in the spectroscopy and dynamics of H{sub 5}{sup +}

Protonated hydrogen dimer, H{sub 5}{sup +}, is the intermediate in the astrochemically important proton transfer reaction between H{sub 3}{sup +} and H{sub 2}. To understand the mechanism for this process, we focus on how large amplitude motions in H{sub 5}{sup +} result in scrambling of the five hydrogen atoms in the collision complex. To this end, the one-dimensional zero-point corrected potential surfaces were mapped out as functions of reaction coordinates for the H{sub 3}{sup +} + H{sub 2} collision using minimized energy path diffusion Monte Carlo [C. E. Hinkle and A. B. McCoy, J. Phys. Chem. Lett. 1, 562 (2010)]. In this study, the previously developed approach was extended to allow for the investigation of selected excited states that are expected to be involved in the proton scrambling dynamics. Specifically, excited states in the shared proton motion between the two H{sub 2} groups, and in the outer H{sub 2} bending motions were investigated. Of particular interest is the minimum distance between H{sub 3}{sup +} and H{sub 2} at which all five hydrogen atoms become free to exchange. In addition, this diffusion Monte Carlo-based approach was used to determine the zero-point energy E{sub 0}, the dissociation energy D{sub 0}, and excitation energies associated with the vibrational motions that were investigated. The evolution of the wave functions was also studied, with a focus on how the intramolecular vibrations in H{sub 5}{sup +} evolve into motions of H{sub 3}{sup +} or H{sub 2}. In the case of the proton scrambling, we find that the relevant transition states become fully accessible at separations between H{sub 3}{sup +} and H{sub 2} of approximately 2.15 Å, a distance that is accessed by the excited states of H{sub 5}{sup +} with two or more quanta in the shared proton stretch. The implications of this finding on the vibrational spectroscopy of H{sub 5}{sup +} are also discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

A multiscale variational approach to the kinetics of viscous classical liquids: The coarse-grained mean field approximation

A closed kinetic equation for the single-particle density of a viscous simple liquid is derived using a variational method for the Liouville equation and a coarse-grained mean-field (CGMF) ansatz. The CGMF ansatz is based on the notion that during the characteristic time of deformation a given particle interacts with many others so that it experiences an average interaction. A trial function for the N-particle probability density is constructed using a multiscale perturbation method and the CGMF ansatz is applied to it. The multiscale perturbation scheme is based on the ratio of the average nearest-neighbor atom distance to the total size of the assembly. A constraint on the initial condition is discovered which guarantees that the kinetic equation is mass-conserving and closed in the single-particle density. The kinetic equation has much of the character of the Vlasov equation except that true viscous, and not Landau, damping is accounted for. The theory captures condensation kinetics and takes much of the character of the Gross-Pitaevskii equation in the weak-gradient short-range force limit.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Systematic investigation on topological properties of layered GaS and GaSe under strain

The topological properties of layered β-GaS and ε-GaSe under strain are systematically investigated by ab initio calculations with the electronic exchange-correlation interactions treated beyond the generalized gradient approximation (GGA). Based on the GW method and the Tran-Blaha modified Becke-Johnson potential approach, we find that while ε-GaSe can be strain-engineered to become a topological insulator, β-GaS remains a trivial one even under strong strain, which is different from the prediction based on GGA. The reliability of the fixed volume assumption rooted in nearly all the previous calculations is discussed. By comparing to strain calculations with optimized inter-layer distance, we find that the fixed volume assumption is qualitatively valid for β-GaS and ε-GaSe, but there are quantitative differences between the results from the fixed volume treatment and those from more realistic treatments. This work indicates that it is risky to use theoretical approaches like GGA that suffer from the band gap problem to address physical properties, including, in particular, the topological nature of band structures, for which the band gap plays a crucial role. In the latter case, careful calibration against more reliable methods like the GW approach is strongly recommended.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Efficient Scalable Parallel Higher Order Direct MoM-SIE Method With Hierarchically Semiseparable Structures for 3-D Scattering

A novel fast scalable parallel algorithm is proposed for the solution of large 3-D scattering problems based on: 1) the double (geometrical and current-approximation) higher order (DHO) method of moments (MoM) in the surface integral equation (SIE) formulation and 2) a direct solver for dense linear systems utilizing hierarchically semiseparable (HSS) structures. Namely, an HSS matrix representation is used for compression, factorization, and solution of the system matrix. In addition, a rank-revealing QR decomposition for memory compression is used, with a stopping criterion in terms of the relative rank tolerance value. One method for geometrical preprocessing of the scatterers based on the cobblestone distance sorting technique is employed in order to enhance the HSS algorithm accuracy and parallelization. Numerical examples show how the accuracy of the DHO HSS-MoM-SIE method is easily controllable by using the relative tolerance for the matrix compression. Furthermore, the examples demonstrate low memory consumption, as well as much faster simulation time, when compared to the direct LU decomposition. The method enables dramatically faster monostatic scattering computations than iterative solvers and reduced number of unknowns when compared to low-order discretizations. Finally, great scalability of the algorithm is demonstrated on more than one thousand processes.

97 MATHEMATICS AND COMPUTING↗