Stochastic simulation of charged particle transport on the massively parallel processor

Computations of cosmic-ray transport based upon finite-difference methods are afflicted by instabilities, inaccuracies, and artifacts. To avoid these problems, researchers developed a Monte Carlo formulation which is closely related not only to the finite-difference formulation, but also to the underlying physics of transport phenomena. Implementations of this approach are currently running on the Massively Parallel Processor at Goddard Space Flight Center, whose enormous computing power overcomes the poor statistical accuracy that usually limits the use of stochastic methods. These simulations have progressed to a stage where they provide a useful and realistic picture of solar energetic particle propagation in interplanetary space

Methods for Quantitative Local Structure Analysis of Crystalline Materials Employing High Performance Computing

A fundamental computational methodology was investigated to extract quantitative local structure information from single crystal diffuse scattering data. The principles of a highly efficient, parallelizable local structure analysis using massively parallel computing resources at Oak Ridge National Laboratory (ORNL) are demonstrated on an organic hydrocarbon compound containing stacking faults, Tris(bicyclo[2.1.1]hexeno)benzene. A probabilistic model of the stacking variations with a five layer interaction depth was developed. The final model structure motif statistics are verified using the steady state distribution of Markov matrix representing the four to five layer transitions. The computations revealed that highly parallelizable “structure-clones” could replace less computationally efficient “structure lots”. Further testing of the method is under way, using a new comprehensive modeling software suite ZODS (Zürich Oak Ridge Disorder Simulations) developed in Zürich, on synchrotron and lab X-Ray data of a highly efficient light-upconversion member of the NaLnF44 [Sodium Lanthanide tetra fluoride] family. Initially, a synchrotron data set was collected at the high resolution Swiss-Norwegian Beam Line at the European Synchrotron Radiation Facility and is being analyzed. High resolution neutron diffraction data were recently collected at the time-of-flight Laue single crystal diffractometer TOPAZ at the Spallation Neutron Source at ORNL using the newly available event-mode processing. Currently, exploration of the event-mode data treatment and event based corrections for data preparation are under way. Simultaneous massively parallel local structure simulations of NaLaF4 [Sodium Lanthanum tetra fluoride] using ZODS on the National Energy Research Scientific Computing Center are in progress. A step-wise modeling approach was adopted. The largest contributors to the X-Ray diffuse scattering, La2 [Lanthanum 2] and Na2 [Sodium 2] column neighbor interactions were modeled first, followed by F1 [Fluorine 1] shift from its average position toward La [Lanthanum] and away from Na [Sodium]. This work provides a basis for streamlining diffuse scattering analysis and yields a quantitative interpretation of the local atomic arrangement of crystalline materials, which may provide valuable information for interpreting their structure property relationships

Ray-based calculations of backscatter in laser fusion targets

A 1D, steady-state model for Brillouin and Raman backscatter from an inhomogeneous plasma is presented. The daughter plasma waves are treated in the strong damping limit, and have amplitudes given by the (linear) kinetic response to the ponderomotive drive. Pump depletion, inverse-bremsstrahlung damping, bremsstrahlung emission, Thomson scattering off density fluctuations, and whole-beam focusing are included. The numerical code DEPLETE, which implements this model, is described. The model is compared with traditional linear gain calculations, as well as "plane-wave" simulations with the paraxial propagation code pF3D. Comparisons with Brillouin-scattering experiments at the OMEGA Laser Facility [T. R. Boehly et al., Opt. Commun. 133, p. 495 (1997)] show that laser speckles greatly enhance the reflectivity over the DEPLETE results. An approximate upper bound on this enhancement, motivated by phase conjugation, is given by doubling the DEPLETE coupling coefficient. Analysis with DEPLETE of an ignition design for the National Ignition Facility (NIF) [J. A. Paisner, E. M. Campbell, and W. J. Hogan, Fusion Technol. 26, p. 755 (1994)], with a peak radiation temperature of 285 eV, shows encouragingly low reflectivity. Re-absorption of Raman light is seen to be significant in this design.Comment: 16 pages, 19 figure

PORTA: A three-dimensional multilevel radiative transfer code for modeling the intensity and polarization of spectral lines with massively parallel computers

The interpretation of the intensity and polarization of the spectral line radiation produced in the atmosphere of the Sun and of other stars requires solving a radiative transfer problem that can be very complex, especially when the main interest lies in modeling the spectral line polarization produced by scattering processes and the Hanle and Zeeman effects. One of the difficulties is that the plasma of a stellar atmosphere can be highly inhomogeneous and dynamic, which implies the need to solve the non-equilibrium problem of the generation and transfer of polarized radiation in realistic three-dimensional (3D) stellar atmospheric models. Here we present PORTA, an efficient multilevel radiative transfer code we have developed for the simulation of the spectral line polarization caused by scattering processes and the Hanle and Zeeman effects in 3D models of stellar atmospheres. The numerical method of solution is based on the non-linear multigrid iterative method and on a novel short-characteristics formal solver of the Stokes-vector transfer equation which uses monotonic B\'ezier interpolation. Therefore, with PORTA the computing time needed to obtain at each spatial grid point the self-consistent values of the atomic density matrix (which quantifies the excitation state of the atomic system) scales linearly with the total number of grid points. Another crucial feature of PORTA is its parallelization strategy, which allows us to speed up the numerical solution of complicated 3D problems by several orders of magnitude with respect to sequential radiative transfer approaches, given its excellent linear scaling with the number of available processors. The PORTA code can also be conveniently applied to solve the simpler 3D radiative transfer problem of unpolarized radiation in multilevel systems.Comment: 15 pages, 15 figures, to appear in Astronomy and Astrophysic

Fermi acceleration at supernova remnant shocks

We investigate the physics of particle acceleration at non-relativistic shocks exploiting two different and complementary approaches, namely a semi-analytic modeling of cosmic-ray modified shocks and large hybrid (kinetic protons/fluid electrons) simulations. The former technique allows us to extract some information from the multi-wavelength observations of supernova remnants, especially in the gamma-ray band, while the latter returns fundamental insights into the details of particle injection and magnetic field amplification via plasma instabilities. In particular, we present the results of large hybrid simulations of non-relativistic shocks, discussing the properties of the transition from the thermal to the non-thermal component, the spectrum of which turns out to be the power-law predicted by first-order Fermi acceleration. Along with a rather effective magnetic field amplification, we find that more than 20% of the bulk energy is converted in non-thermal particles, altering significantly the dynamics of the shock and leading to the formation of a precursor.Comment: 4 pages, 1 figure - Proceedings of the 5th International Symposium on High-Energy Gamma-Ray Astronomy - Heidelberg, Germany, July 9-13th, 201

Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials

Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave). Quantum ESPRESSO stands for "opEn Source Package for Research in Electronic Structure, Simulation, and Optimization". It is freely available to researchers around the world under the terms of the GNU General Public License. Quantum ESPRESSO builds upon newly-restructured electronic-structure codes that have been developed and tested by some of the original authors of novel electronic-structure algorithms and applied in the last twenty years by some of the leading materials modeling groups worldwide. Innovation and efficiency are still its main focus, with special attention paid to massively-parallel architectures, and a great effort being devoted to user friendliness. Quantum ESPRESSO is evolving towards a distribution of independent and inter-operable codes in the spirit of an open-source project, where researchers active in the field of electronic-structure calculations are encouraged to participate in the project by contributing their own codes or by implementing their own ideas into existing codes.Comment: 36 pages, 5 figures, resubmitted to J.Phys.: Condens. Matte

Generation of Warm Dense Plasma on Solar Panel Infrastructure in Exo-Atmospheric Conditions

The use of a weaponized thermo-nuclear device in exo-atmospheric conditions would be of great impact on the material integrity of orbiting satellite infrastructure. Particular damage would occur to the multi-layered, solar cell components of such satellites. The rapid absorption of X-ray radiation originating from a nuclear blast into these layers occurs over a picosecond time scale and leads to the generation of Warm Dense Plasma (WDP). While incredibly difficult and costly to replicate in a laboratory setting, a collection of computational techniques and software libraries may be utilized to simulate the intricate atomic and subatomic physics characteristics of such an event. Use of the Monte Carlo sampling method within the Geant4 software library allows for the energy deposition and power density profiles by X-rays into this system to be determined. By understanding and modeling the different factors which can affect the absorption of thermonuclear X-ray radiation, specifically, “cold –X-ray radiation,” in the energy range of approximately 1 to 1.5 keV, the molecular dynamics modeling of WDP generation and evolution can be performed using the LAMMPS code library. One aspect modeled and utilized within this software is the Planck blackbody spectrum of X-rays, assumed to be emitted by the detonation. Another such factor explored is the effect of primary and secondary particle backscattering within the active solar cell layer. Ultimately, it was determined that the primary and secondary particle backscattering of photons and electrons occurs at such a relatively low rate that its effect on the properties of the generated WDP is negligible. Once the energy deposition and power density profiles are determined, LAMMPS is utilized in order to understand the spatio-temporal evolution of the WDP as well as the temperature, stress, and mass density distribution within the material, at its surface, and its immediate vacuum surroundings