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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 1,693 records · Page 94
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Evaluating Performance Portability with the CMS Heterogeneous Pixel Reconstruction code

In the past years the landscape of tools for expressing parallel algorithms in a portable way across various compute accelerators has continued to evolve significantly. There are many technologies on the market that provide portability between CPU, GPUs from several vendors, and in some cases even FPGAs. These technologies include C++ libraries such as Alpaka and Kokkos, compiler directives such as OpenMP, the SYCL open specification that can be implemented as a library or in a compiler, and standard C++ where the compiler is solely responsible for the offloading. Given this developing landscape, users have to choose the technology that best fits their applications and constraints. For example, in the CMS experiment the experience so far in heterogeneous reconstruction algorithms suggests that the full application contains a large number of relatively short computational kernels and memory transfer operations. In this work we use a stand-alone version of the CMS heterogeneous pixel reconstruction code as a realistic use case of HEP reconstruction software that is capable of leveraging GPUs effectively. We summarize the experience of porting this code base from CUDA to Alpaka, Kokkos, SYCL, std::par, and OpenMP offloading. We compare the event processing throughput achieved by each version on NVIDIA and AMD GPUs as well as on a CPU, and compare those to what a native version of the code achieves on each platform.

Andriotis, Nikolaos↗
DOE OSTI2025

Experience with the alpaka performance portability library in the CMS software

ion Library for Parallel Kernel Acceleration) is a header-only C++ library that provides performance portability across different back-ends, abstracting the underlying levels of parallelism. It supports serial and parallel execution on CPUs, and extremely parallel execution on NVIDIA, AMD and Intel GPUs.This contribution will show how alpaka is used in the CMS software to develop and maintain a single code base; to use different toolchains to build the code for each supported back-end, and link them into a single application; to seamlessly select the best backend at runtime, and implement portable reconstruction algorithms that run efficiently on CPUs and GPUs from different vendors. It will describe the validation and deployment of the alpaka-based implementation in the CMS High Level Trigger, and highlight how it achieves near-native performance.

Alawieh, Jaafar [CERN]↗
DOE OSTI2011

NN interaction from the lattice

A method to calculate nuclear potentials by lattice QCD is reviewed. It utilizes the asymptotic long distances behavior of Nambu-Bethe-Salpeter (NBS) wave functions, which contain the information of scattering phase of QCD. Nuclear potential is defined as an energy-independent interaction kernel, so that the Schroedinger equation can reproduce NBS wave functions below the inelastic threshold. The resulting potential becomes faithful to the scattering phase because of the asymptotic behavior of the NBS wave functions. After the derivative expansion, the method is applied to the central and the tensor potentials. Their energy-independence is examined.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2011

Dusty Pair Plasma-Wave Propagation and Diffusive Transition of Oscillations

The crucial point of the paper is the relation between equilibrium distributions of plasma species and the type of propagation or diffusive transition of plasma response to a disturbance. The paper contains a unified treatment of disturbance propagation (transport) in the linearized Vlasov electron-positron and fullerene pair plasmas containing charged dust impurities, based on the space-time convolution integral equations. Electron-positron-dust/ion (e-p-d/i) plasmas are rather widespread in nature. Space-time responses of multi-component linearized Vlasov plasmas on the basis of multiple integral equations are invoked. An initial-value problem for Vlasov-Poisson/Ampere equations is reduced to the one multiple integral equation and the solution is expressed in terms of forcing function and its space-time convolution with the resolvent kernel. The forcing function is responsible for the initial disturbance and the resolvent is responsible for the equilibrium velocity distributions of plasma species. By use of resolvent equations, time-reversibility, space-reflexivity and the other symmetries are revealed. The symmetries carry on physical properties of Vlasov pair plasmas, e.g., conservation laws. Properly choosing equilibrium distributions for dusty pair plasmas, we can reduce the resolvent equation to: (i) the undamped dispersive wave equations, (ii) and diffusive transport equations of oscillations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2011

Studies of heavy hadron physics

In the diquark picture, we establish Bethe-Salpeter equations for ground states of heavy baryons containing one heavy quark and two heavy quarks in the heavy quark limit, respectively. The Bethe-Salpeter equations for both heavy and light diquarks are also established. Assuming kernels to consist of a scalar confinement term and a one-gluon-exchange term we solve Bethe-Salpeter wave functions numerically in the covariant instantaneous approximation and give some applications including semileptonic and nonleptonic decay widths of heavy baryons, the average kinetic energy of the heavy quark in {Lambda}{sub Q}, {Sigma}{sub Q}{sup (*)}{yields}{Lambda}{sub Q}+{pi} decay widths, and heavy quark distribution functions. We also study possible molecular heavy bound states in the Bethe-Salpeter approach. Proof of QCD factorization for {Lambda}{sub b}{yields}{Lambda}{sub c}{pi} is presented in the framework of QCD factorization.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2012

Spatiotemporal temperature and density characterization of high-power atmospheric flashover discharges over inert poly(methyl methacrylate) and energetic pentaerythritol tetranitrate dielectric surfaces

A flashover arc source that delivered up to 200 mJ on the 100s-of-ns time-scale to the arc and a user-selected dielectric surface was characterized for studying high-explosive kinetics under plasma conditions. The flashover was driven over thin pentaerythritol tetranitrate (PETN) and poly(methyl methacrylate) (PMMA) dielectric films and the resultant plasma was characterized in detail. Time- and space-resolved temperatures and electron densities of the plasma were obtained using atomic emission spectroscopy. The hydrodynamics of the plasma was captured through fast, visible imaging. Fourier transform infrared spectroscopy (FTIR) was used to characterize the films pre- and post-shot for any chemical alterations. Time-resolved infrared spectroscopy (TRIR) provided PETN depletion data during the plasma discharge. For both types of films, temperatures of 1.6-1.7 eV and electron densities of {approx}7-8 x 10{sup 17}/cm{sup 3}{approx}570 ns after the start of the discharge were observed with temperatures of 0.6-0.7 eV persisting out to 15 {mu}s. At 1.2 {mu}s, spatial characterization showed flat temperature and density profiles of 1.1-1.3 eV and 2-2.8 x 10{sup 17}/cm{sup 3} for PETN and PMMA films, respectively. Images of the plasma showed an expanding hot kernel starting from radii of {approx}0.2 mm at {approx}50 ns and reaching {approx}1.1 mm at {approx}600 ns. The thin films ablated or reacted several hundred nm of material in response to the discharge. First TRIR data showing the in situ reaction or depletion of PETN in response to the flashover arc were successfully obtained, and a 2-{mu}s, 1/e decay constant was measured. Preliminary 1 D simulations compared reasonably well with the experimentally determined plasma radii and temperatures. These results complete the first steps to resolving arc-driven PETN reaction pathways and their associated kinetic rates using in situ spectroscopy techniques.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2013

Fractional Schroedinger equation for a particle moving in a potential well

In this paper, the fractional Schroedinger equation that contains the quantum Riesz fractional derivative instead of the Laplace operator is revisited for the case of a particle moving in the infinite potential well. In the recent papers [M. Jeng, S.-L.-Y. Xu, E. Hawkins, and J. M. Schwarz, 'On the nonlocality of the fractional Schroedinger equation,' J. Math. Phys. 51, 062102 (2010)] and [S. S. Bayin, 'On the consistency of the solutions of the space fractional Schroedinger equation,' J. Math. Phys. 53, 042105 (2012)] published in this journal, controversial opinions regarding solutions to the fractional Schroedinger equation for a particle moving in the infinite potential well that were derived by Laskin ['Fractals and quantum mechanics,' Chaos 10, 780-790 (2000)] have been given. In this paper, a thorough mathematical treatment of these matters is provided. The problem under consideration is reformulated in terms of three integral equations with the power kernels. Even if the equations look not very complicated, no solution to these equations in explicit form is known. Still, the obtained equations are used to show that the eigenvalues and eigenfunctions of the fractional Schroedinger equation for a particle moving in the infinite potential well given by Laskin ['Fractals and quantum mechanics,' Chaos 10, 780-790 (2000)] and many other papers by different authors cannot be valid as has been first stated by Jeng et al. ['On the nonlocality of the fractional Schroedinger equation,' J. Math. Phys. 51, 062102 (2010)].

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

Revision of laser-induced damage threshold evaluation from damage probability data

In this study, the applicability of commonly used Damage Frequency Method (DFM) is addressed in the context of Laser-Induced Damage Threshold (LIDT) testing with pulsed lasers. A simplified computer model representing the statistical interaction between laser irradiation and randomly distributed damage precursors is applied for Monte Carlo experiments. The reproducibility of LIDT predicted from DFM is examined under both idealized and realistic laser irradiation conditions by performing numerical 1-on-1 tests. A widely accepted linear fitting resulted in systematic errors when estimating LIDT and its error bars. For the same purpose, a Bayesian approach was proposed. A novel concept of parametric regression based on varying kernel and maximum likelihood fitting technique is introduced and studied. Such approach exhibited clear advantages over conventional linear fitting and led to more reproducible LIDT evaluation. Furthermore, LIDT error bars are obtained as a natural outcome of parametric fitting which exhibit realistic values. The proposed technique has been validated on two conventionally polished fused silica samples (355 nm, 5.7 ns).

36 MATERIALS SCIENCE↗
DOE OSTI2013

Effect of graphite properties in thermal analysis of CHTR: A parametric study

Compact High Temperature Reactor (CHTR) is a {sup 233}U-Thorium fuelled, lead-bismuth cooled reactor. The CHTR core mainly consists of graphite and beryllium oxide (BeO). The CHTR core consists of nineteen prismatic beryllium oxide (BeO) moderator blocks. These 19 blocks contain centrally located graphite fuel tubes. The BeO moderator blocks are surrounded by reflector blocks (partially graphite and partially BeO). The nuclear heat from the core is removed passively by natural circulation of the coolant between top and bottom plenums, upward through the fuel tubes and returning through the downcomer tubes at the periphery. The temperature gradient in fuel tubes, downcomer tubes and BeO is very high and therefore, to take care of the differential thermal expansion, gaps are provided in the core between the tubes and other core components. These gaps affect the heat transfer through the core in radial direction. In addition, there is a large variation in thermal properties of graphite which in turn affects the thermal behaviour of the core in various operating conditions. The fuel of CHTR is TRISO coated particle fuel. These particles are packed in with graphite powder as matrix and made into cylindrical compacts these compacts are packed in the bores of fuel tube. In this study, the effect of the thermal conductivity variation of the graphite on the temperature distribution of the core and density variation of the matrix graphite material in fuel compact on the maximum fuel kernel temperature is studied along with the overall role of graphite properties variation in heat transfer.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2013

Communication: Random phase approximation renormalized many-body perturbation theory

We derive a renormalized many-body perturbation theory (MBPT) starting from the random phase approximation (RPA). This RPA-renormalized perturbation theory extends the scope of single-reference MBPT methods to small-gap systems without significantly increasing the computational cost. The leading correction to RPA, termed the approximate exchange kernel (AXK), substantially improves upon RPA atomization energies and ionization potentials without affecting other properties such as barrier heights where RPA is already accurate. Thus, AXK is more balanced than second-order screened exchange [A. Grüneis et al., J. Chem. Phys. 131, 154115 (2009)], which tends to overcorrect RPA for systems with stronger static correlation. Similarly, AXK avoids the divergence of second-order Møller-Plesset (MP2) theory for small gap systems and delivers a much more consistent performance than MP2 across the periodic table at comparable cost. RPA+AXK thus is an accurate, non-empirical, and robust tool to assess and improve semi-local density functional theory for a wide range of systems previously inaccessible to first-principles electronic structure calculations.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2013

A global ab initio potential energy surface for the X{sup 2}A{sup ′} ground state of the Si + OH → SiO + H reaction

We report the first global potential energy surface (PES) for the X{sup 2}A{sup ′} ground electronic state of the Si({sup 3}P) + OH(X{sup 2}Π) → SiO(X{sup 1}Σ{sub g}{sup +}) + H({sup 2}S) reaction. The PES is based on a large number of ab initio energies obtained from multireference configuration interaction calculations plus Davidson correction (MRCI+Q) using basis sets of quadruple zeta quality. Corrections were applied to the ab initio energies in the reactant channel allowing a proper description of long-range interactions between Si({sup 3}P) and OH(X{sup 2}Π). An analytical representation of the global PES has been developed by means of the reproducing kernel Hilbert space method. The reaction is found barrierless. Two minima, corresponding to the SiOH and HSiO isomers, and six saddle points, among which the isomerization transition state, have been characterized on the PES. The vibrational spectra of the SiOH/HSiO radicals have been computed from second-order perturbation theory and quantum dynamics methods. The structural, energetic, and spectroscopic properties of the two isomers are in good agreement with experimental data and previous high quality calculations.

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

Stochastic modeling of sunshine number data

In this paper, we will present a unified statistical modeling framework for estimation and forecasting sunshine number (SSN) data. Sunshine number has been proposed earlier to describe sunshine time series in qualitative terms (Theor Appl Climatol 72 (2002) 127-136) and since then, it was shown to be useful not only for theoretical purposes but also for practical considerations, e.g. those related to the development of photovoltaic energy production. Statistical modeling and prediction of SSN as a binary time series has been challenging problem, however. Our statistical model for SSN time series is based on an underlying stochastic process formulation of Markov chain type. We will show how its transition probabilities can be efficiently estimated within logistic regression framework. In fact, our logistic Markovian model can be relatively easily fitted via maximum likelihood approach. This is optimal in many respects and it also enables us to use formalized statistical inference theory to obtain not only the point estimates of transition probabilities and their functions of interest, but also related uncertainties, as well as to test of various hypotheses of practical interest, etc. It is straightforward to deal with non-homogeneous transition probabilities in this framework. Very importantly from both physical and practical points of view, logistic Markov model class allows us to test hypotheses about how SSN dependents on various external covariates (e.g. elevation angle, solar time, etc.) and about details of the dynamic model (order and functional shape of the Markov kernel, etc.). Therefore, using generalized additive model approach (GAM), we can fit and compare models of various complexity which insist on keeping physical interpretation of the statistical model and its parts. After introducing the Markovian model and general approach for identification of its parameters, we will illustrate its use and performance on high resolution SSN data from the Solar Radiation Monitoring Station of the West University of Timisoara.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Analytic cubic and quartic force fields using density-functional theory

We present the first analytic implementation of cubic and quartic force constants at the level of Kohn–Sham density-functional theory. The implementation is based on an open-ended formalism for the evaluation of energy derivatives in an atomic-orbital basis. The implementation relies on the availability of open-ended codes for evaluation of one- and two-electron integrals differentiated with respect to nuclear displacements as well as automatic differentiation of the exchange–correlation kernels. We use generalized second-order vibrational perturbation theory to calculate the fundamental frequencies of methane, ethane, benzene, and aniline, comparing B3LYP, BLYP, and Hartree–Fock results. The Hartree–Fock anharmonic corrections agree well with the B3LYP corrections when calculated at the B3LYP geometry and from B3LYP normal coordinates, suggesting that the inclusion of electron correlation is not essential for the reliable calculation of cubic and quartic force constants.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2014

Stochastic, real-space, imaginary-time evaluation of third-order Feynman–Goldstone diagrams

A new, alternative set of interpretation rules of Feynman–Goldstone diagrams for many-body perturbation theory is proposed, which translates diagrams into algebraic expressions suitable for direct Monte Carlo integrations. A vertex of a diagram is associated with a Coulomb interaction (rather than a two-electron integral) and an edge with the trace of a Green's function in real space and imaginary time. With these, 12 diagrams of third-order many-body perturbation (MP3) theory are converted into 20-dimensional integrals, which are then evaluated by a Monte Carlo method. It uses redundant walkers for convergence acceleration and a weight function for importance sampling in conjunction with the Metropolis algorithm. The resulting Monte Carlo MP3 method has low-rank polynomial size dependence of the operation cost, a negligible memory cost, and a naturally parallel computational kernel, while reproducing the correct correlation energies of small molecules within a few mE{sub h} after 10{sup 6} Monte Carlo steps.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

2D stochastic-integral models for characterizing random grain noise in titanium alloys

We extend our previous work, in which we applied high-dimensional model representation (HDMR) and analysis of variance (ANOVA) concepts to the characterization of a metallic surface that has undergone a shot-peening treatment to reduce residual stresses, and has, therefore, become a random conductivity field. That example was treated as a onedimensional problem, because those were the only data available. In this study, we develop a more rigorous two-dimensional model for characterizing random, anisotropic grain noise in titanium alloys. Such a model is necessary if we are to accurately capture the 'clumping' of crystallites into long chains that appear during the processing of the metal into a finished product. The mathematical model starts with an application of the Karhunen-Loève (K-L) expansion for the random Euler angles, θ and φ, that characterize the orientation of each crystallite in the sample. The random orientation of each crystallite then defines the stochastic nature of the electrical conductivity tensor of the metal. We study two possible covariances, Gaussian and double-exponential, which are the kernel of the K-L integral equation, and find that the double-exponential appears to satisfy measurements more closely of the two. Results based on data from a Ti-7Al sample will be given, and further applications of HDMR and ANOVA will be discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Using indium tin oxide material to implement the imaging of microwave plasma ignition process

In this paper, a method is introduced to get global observation of microwave plasma ignition process at high pressure. A microwave resonator was designed with an indium tin oxide coated glass at bottom. Microwave plasma ignition was implemented in methane and air mixture at 10 bars by a 2 ms-3 kW-2.45 GHz microwave pulse, and the high speed images of the ignition process were obtained. The images visually proved that microwave plasma ignition could lead to a multi-point ignition. The system may also be applied to obtain Schlieren images, which is commonly used to observe the development of flame kernel in an ignition process.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Assessing electronic structure approaches for gas-ligand interactions in metal-organic frameworks: The CO{sub 2}-benzene complex

Adsorption of gas molecules in metal-organic frameworks is governed by many factors, the most dominant of which are the interaction of the gas with open metal sites, and the interaction of the gas with the ligands. Herein, we examine the latter class of interaction in the context of CO{sub 2} binding to benzene. We begin by clarifying the geometry of the CO{sub 2}–benzene complex. We then generate a benchmark binding curve using a coupled-cluster approach with single, double, and perturbative triple excitations [CCSD(T)] at the complete basis set (CBS) limit. Against this ΔCCSD(T)/CBS standard, we evaluate a plethora of electronic structure approximations: Hartree-Fock, second-order Møller-Plesset perturbation theory (MP2) with the resolution-of-the-identity approximation, attenuated MP2, and a number of density functionals with and without different empirical and nonempirical van der Waals corrections. We find that finite-basis MP2 significantly overbinds the complex. On the other hand, even the simplest empirical correction to standard density functionals is sufficient to bring the binding energies to well within 1 kJ/mol of the benchmark, corresponding to an error of less than 10%; PBE-D in particular performs well. Methods that explicitly include nonlocal correlation kernels, such as VV10, vdW-DF2, and ωB97X-V, perform with similar accuracy for this system, as do ωB97X and M06-L.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗