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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 307 records · Page 17
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DOE OSTI2019

Efficient Quaternary Organic Solar Cells with Parallel‐Alloy Morphology

Abstract Two compatible donors (PBDB‐T and PTB7‐Th) and two miscible acceptors (ITIC and FOIC) are employed to deliver a parallel‐alloy morphology model in non‐fullerene‐based quaternary organic solar cells. PBDB‐T and PTB7‐Th form a parallel link with a slight adjustment of molecular packing into enhanced face‐on crystallites while ITIC disperses into discontinuous FOIC microcrystal regions to form continuous and ordered alloy‐like acceptor phases. Characterization of blend morphology highlights the parallel‐alloy model—enabled by the introduction of PBDB‐T and ITIC, which contributes to improved molecular packing and reduced domain size resulting in efficient charge generation and consistent transport channels. This successful parallel‐alloy quaternary blend morphology demonstrates an enhanced optical absorption, optimized domain size, and nanostructures toward simultaneous improvement in charge transfer and transport. Therefore, a power conversion efficiency of 12.52% is realized for a quaternary device which is 6% higher than the ternary device (PBDB‐T:PTB7‐Th:FOIC) and 12% higher than the binary device (PTB7‐Th:FOIC). Domination of quaternary devices over ternary and binary blends, which is another feasible way to realize highly efficient devices through further investigation of quaternary OSCs, is presented.

Bi, Zhaozhao↗
DOE OSTI2015

A Parallel Computing Framework for Finding the Supported Solutions to a Biobjective Network Optimization Problem

Abstract Solving multi‐objective combinatorial optimization problems can quickly become computationally challenging when applied to large networks generated from big data. Present‐day first‐rate Mixed Integer Programming (MIP) solvers have parallelism built‐in to take advantage of multicore architectures; but specialized network optimization algorithms that can often solve graph problems more efficiently than a general MIP solver are typically programmed serially. Thus, these network algorithm implementations do not take full advantage of modern multicore computer capabilities. Many parallel computing languages include a fork/join framework into their concurrency packages that allow for simple conversion of recursive serial algorithms to operate in parallel without having to use complicated low‐level message‐passing interfaces. Fork/join is particularly well suited to divide and conquer algorithms such as Non‐Inferior Set Estimation (NISE) method for computing the supported Pareto front of a multi‐objective optimization problem. This work develops a simple general parallel NISE (pNISE) implementation using the Java 7 concurrency tools, and then offers results from a specific implementation of solving a bi‐objective shortest path problem. The results indicate that this method is capable of sizeable speed‐ups on both small‐scale personal computers as well as large‐scale shared memory supercomputers. Finally, other network problems suitable to this method are discussed, including multi‐objective variants of the minimum spanning tree problem, transportation problem, assignment problem, maximum flow problem, and the minimum‐cost flow problem. Copyright © 2015 John Wiley & Sons, Ltd.

Medrano, Fernando Antonio↗
DOE OSTI2025

Robustness of Deep Learning Classification to Adversarial Input on GPUs: Asynchronous Parallel Accumulation Is a Source of Vulnerability

The ability of machine learning (ML) classification models to resist small, targeted input perturbations—known as adversarial attacks—is a key measure of their safety and reliability. We show that floating-point non associativity (FPNA) coupled with asynchronous parallel programming on GPUs is sufficient to result in misclassification, without any perturbation to the input. Additionally, we show that this misclassification is particularly significant for inputs close to the decision boundary and that standard adversarial robustness results may be overestimated up to 4.6 when not considering machine-level details. We first study a linear classifier, before focusing on standard Graph Neural Network (GNN) architectures and datasets used in robustness assessments. We develop a novel black-box attack using Bayesian optimization to discover external workloads that can change the instruction scheduling which bias the output of reductions on GPUs and reliably lead to misclassification. Motivated by these results, we present a new learnable permutation (LP) gradient-based approach to learning floating-point operation orderings that lead to misclassifications. The LP approach provides a worst-case estimate in a computationally efficient manner, avoiding the need to run identical experiments tens of thousands of times over a potentially large set of possible GPU states or architectures. Finally, using instrumentation-based testing, we investigate parallel reduction ordering across different GPU architectures under external background workloads, when utilizing multi-GPU virtualization, and when applying power capping. Our results demonstrate that parallel reduction ordering varies significantly across architectures under the first two conditions, substantially increasing the search space required to fully test the effects of this parallel scheduler-based vulnerability. These results and the methods developed here can help to include machine-level considerations into adversarial robustness assessments, which can make a difference in safety and mission critical applications.

Shanmugavelu, Sanjif [Maxeler Technologies, a Groq↗
DOE OSTI2025

Massively parallel phase-field simulations targeting exascale

The interface thickness in the phase-field (PF) method limits its simulation scales. Consequently, large-scale PF simulations become prohibitively expensive for resolving the extremely fine microstructures that typically form during rapid solidification processing. This challenge is significant in predicting microstructure evolution in metal additive manufacturing and has been identified by the United States Department of Energy’s Exascale Computing Project. Here, to address this, we develop a multi-GPU and MPI-based massively parallel simulation code, utilizing state-of-the-art algorithms, software, and libraries, for large-scale three-dimensional (3D) PF simulations. We report the first GPU-parallel PF simulations on Frontier (currently the second TOP500 exascale cluster) and Summit machines, taking dendritic growth as an example problem. We evaluate the parallel performance of our implementation using scaling studies with more than 24 000 GPUs (among the largest known computations to date) and the acceleration performance using large-scale simulations of dendritic growth in 3D. Finally, massively parallel GPUs in these supercomputers enabled the first coupled multiscale simulations of laser melting and subsequent dendritic solidification on the scale of a full melt-pool, demonstrating the feasibility of performing PF simulations with a point total over 2 billion grid points within an acceptable time.

Exascale↗
DOE OSTI2019

A generalized massively parallel ultra-high order FFT-based Maxwell solver

Dispersion-free ultra-high order FFT-based Maxwell solvers have recently proven to be paramount to a large range of applications, including the high-fidelity modeling of high-intensity laser–matter interactions with Particle-In-Cell (PIC) codes. To enable a massively parallel scaling of these solvers, a novel parallelization technique was recently proposed, which consists in splitting the simulation domain into several processor sub-domains, with guard regions appended at each sub-domain boundary. Maxwell's equations are advanced independently on each sub-domain using local shared-memory FFTs (instead of a single distributed global FFT). This implies small truncation errors at sub-domain boundaries, the amplitude of which depends on guard regions sizes and order of the Maxwell solver. For moderate guard region sizes, this ’local’ technique proved to be highly scalable on up to a million cores and notably enabled the 3D modeling of so-called plasma mirrors, for which 8 guard cells only were enough to prevent truncation error growth. Yet, for other applications, the required number of guard cells might be much higher, which would severely limit the parallel efficiency of this technique due to the large volume of guard cells to be exchanged between sub-domains. In this context, we propose a novel parallelization technique that ensures very good scaling of FFT-based solvers with an arbitrarily high number of guard cells. Our ’hybrid’ technique consists in performing distributed FFTs on local groups of processors with guard regions now appended to boundaries of each group of processors. It uses a dual domain decomposition method for the Maxwell solver and other parts of the PIC cycle to keep the simulation load-balanced. This ’hybrid’ technique was implemented in the open source exascale library PICSAR. Benchmarks show that for a large number of guard cells (>16), the ’hybrid’ technique offers up to ×3 speed-up and ×8 memory savings compared to the ’local’ one.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

Model-based Dynamic Control of Speculative Forays in Parallel Computation

In simulations running in parallel, the processors would have to synchronize with other processors to maintain correct global order of computations. This can be done either by blocking computation until correct order is guaranteed, or by \textit{speculatively} proceeding with the best guess (based on local information) and later correcting errors if/as necessary. Since the gainful lengths of speculative forays depend on the dynamics of the application software and hardware at runtime, an online control system is necessary to dynamically choose and/or switch between the blocking and speculative strategies. In this paper, we formulate the reversible speculative computing in large-scale parallel computing as a dynamic linear feedback control (optimization) system model and evaluate its performance in terms of time and cost savings as compared to the traditional (forward) computing. We illustrate with an exact analogy in the form of vehicular travel under dynamic, delayed route information. The objective is to assist in making the optimal decision on what computational approach is to be chosen, by predicting the amount of time and cost savings (or losing) under different environments represented by different parameters and probability distribution functions. We consider the cases of Gaussian, exponential and log-normal distribution functions. The control system is intended for incorporating into speculative parallel applications such as optimistic parallel discrete event simulations to decide at runtime when and to what extent speculative execution can be performed gainfully.

Perumalla, Kalyan↗
DOE OSTI2015

Implementation of Parallel Dynamic Simulation on Shared-Memory vs. Distributed-Memory Environments

Power system dynamic simulation computes the system response to a sequence of large disturbance, such as sudden changes in generation or load, or a network short circuit followed by protective branch switching operation. It consists of a large set of differential and algebraic equations, which is computational intensive and challenging to solve using single-processor based dynamic simulation solution. High-performance computing (HPC) based parallel computing is a very promising technology to speed up the computation and facilitate the simulation process. This paper presents two different parallel implementations of power grid dynamic simulation using Open Multi-processing (OpenMP) on shared-memory platform, and Message Passing Interface (MPI) on distributed-memory clusters, respectively. The difference of the parallel simulation algorithms and architectures of the two HPC technologies are illustrated, and their performances for running parallel dynamic simulation are compared and demonstrated.

dynamic simulation↗
DOE OSTI2013

Massively parallel Monte Carlo for many-particle simulations on GPUs

Current trends in parallel processors call for the design of efficient massively parallel algorithms for scientific computing. Parallel algorithms for Monte Carlo simulations of thermodynamic ensembles of particles have received little attention because of the inherent serial nature of the statistical sampling. In this paper, we present a massively parallel method that obeys detailed balance and implement it for a system of hard disks on the GPU. We reproduce results of serial high-precision Monte Carlo runs to verify the method. This is a good test case because the hard disk equation of state over the range where the liquid transforms into the solid is particularly sensitive to small deviations away from the balance conditions. On a Tesla K20, our GPU implementation executes over one billion trial moves per second, which is 148 times faster than on a single Intel Xeon E5540 CPU core, enables 27 times better performance per dollar, and cuts energy usage by a factor of 13. With this improved performance we are able to calculate the equation of state for systems of up to one million hard disks. These large system sizes are required in order to probe the nature of the melting transition, which has been debated for the last forty years. In this paper we present the details of our computational method, and discuss the thermodynamics of hard disks separately in a companion paper.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

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↗
DOE OSTI2016

Hybrid massively parallel fast sweeping method for static Hamilton–Jacobi equations

The fast sweeping method is a popular algorithm for solving a variety of static Hamilton–Jacobi equations. Fast sweeping algorithms for parallel computing have been developed, but are severely limited. In this work, we present a multilevel, hybrid parallel algorithm that combines the desirable traits of two distinct parallel methods. The fine and coarse grained components of the algorithm take advantage of heterogeneous computer architecture common in high performance computing facilities. We present the algorithm and demonstrate its effectiveness on a set of example problems including optimal control, dynamic games, and seismic wave propagation. We give results for convergence, parallel scaling, and show state-of-the-art speedup values for the fast sweeping method.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Parallel physics-informed neural networks via domain decomposition

Here we develop a distributed framework for the physics-informed neural networks (PINNs) based on two recent extensions, namely conservative PINNs (cPINNs) and extended PINNs (XPINNs), which employ domain decomposition in space and in time-space, respectively. This domain decomposition endows cPINNs and XPINNs with several advantages over the vanilla PINNs, such as parallelization capacity, large representation capacity, efficient hyperparameter tuning, and is particularly effective for multi-scale and multi-physics problems. Here, we present a parallel algorithm for cPINNs and XPINNs constructed with a hybrid programming model described by MPI + X, where X ∈ {CPUs, GPUs}. The main advantage of cPINN and XPINN over the more classical data and model parallel approaches is the flexibility of optimizing all hyperparameters of each neural network separately in each subdomain. We compare the performance of distributed cPINNs and XPINNs for various forward problems, using both weak and strong scalings. Our results indicate that for space domain decomposition, cPINNs are more efficient in terms of communication cost but XPINNs provide greater flexibility as they can also handle time-domain decomposition for any differential equations, and can deal with any arbitrarily shaped complex subdomains. To this end, we also present an application of the parallel XPINN method for solving an inverse diffusion problem with variable conductivity on the United States map, using ten regions as subdomains.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Experimental Study of an Easily Controlled Ultra-High-Resolution Pixel-Matched Parallel-Hole Collimator with a Small Cadmium Zinc Telluride Pixelated Gamma Camera System

The aim of this study was to develop an easily controlled, ultra-high-resolution, tungsten parallel-hole collimator based on a small pixelated gamma camera system. A small cadmium zinc telluride (CZT) pixelated semiconductor detector (eValuator-2500 detector [eV product, Saxonburg, PA]) was evaluated. This detector is composed of an array of 51.2 × 0.8 × 3-mm{sup 3} individual CZT crystal elements. The ultra-high-resolution, pixel-matched, parallel-hole collimators consisted of six layers, with the same between the hole and pixel size. The basic characteristics of the imaging system, such as sensitivity and spatial resolution, was measured using a {sup 57}Co point source. The measured averages of sensitivity and spatial resolution varied depending on the septal heights of the ultra-high-resolution parallel-hole collimator and source-to-collimator distances. When the 30-mm septal height was at 1-cm source-to-collimator distance, the spatial resolution was approximately 0.85 mm. Using 5-mm septal height, over 0.3 cps/kBq sensitivity was achieved. One advantage of our system is the use of stacked collimators that can select the best combination of system sensitivity and spatial resolution. Our results demonstrated that the developed CZT–pixelated gamma camera system using an ultra-high-resolution parallel-hole collimator of various collimator geometric designs has potential as an effective instrument.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2015

Parallel Electrochemical Treatment System and Application for Identifying Acid-Stable Oxygen Evolution Electrocatalysts

There are many energy technologies require electrochemical stability or preactivation of functional materials. Due to the long experiment duration required for either electrochemical preactivation or evaluation of operational stability, parallel screening is required to enable high throughput experimentation. We found that imposing operational electrochemical conditions to a library of materials in parallel creates several opportunities for experimental artifacts. We discuss the electrochemical engineering principles and operational parameters that mitigate artifacts int he parallel electrochemical treatment system. We also demonstrate the effects of resistive losses within the planar working electrode through a combination of finite element modeling and illustrative experiments. Operation of the parallel-plate, membrane-separated electrochemical treatment system is demonstrated by exposing a composition library of mixed metal oxides to oxygen evolution conditions in 1M sulfuric acid for 2h. This application is particularly important because the electrolysis and photoelectrolysis of water are promising future energy technologies inhibited by the lack of highly active, acid-stable catalysts containing only earth abundant elements.

14 SOLAR ENERGY↗
DOE OSTI2013

Parallel computation of multigroup reactivity coefficient using iterative method

One of the research activities to support the commercial radioisotope production program is a safety research target irradiation FPM (Fission Product Molybdenum). FPM targets form a tube made of stainless steel in which the nuclear degrees of superimposed high-enriched uranium. FPM irradiation tube is intended to obtain fission. The fission material widely used in the form of kits in the world of nuclear medicine. Irradiation FPM tube reactor core would interfere with performance. One of the disorders comes from changes in flux or reactivity. It is necessary to study a method for calculating safety terrace ongoing configuration changes during the life of the reactor, making the code faster became an absolute necessity. Neutron safety margin for the research reactor can be reused without modification to the calculation of the reactivity of the reactor, so that is an advantage of using perturbation method. The criticality and flux in multigroup diffusion model was calculate at various irradiation positions in some uranium content. This model has a complex computation. Several parallel algorithms with iterative method have been developed for the sparse and big matrix solution. The Black-Red Gauss Seidel Iteration and the power iteration parallel method can be used to solve multigroup diffusion equation system and calculated the criticality and reactivity coeficient. This research was developed code for reactivity calculation which used one of safety analysis with parallel processing. It can be done more quickly and efficiently by utilizing the parallel processing in the multicore computer. This code was applied for the safety limits calculation of irradiated targets FPM with increment Uranium.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2013

Massively parallel implementations of coupled-cluster methods for electron spin resonance spectra. I. Isotropic hyperfine coupling tensors in large radicals

Coupled cluster (CC) methods provide highly accurate predictions of molecular properties, but their high computational cost has precluded their routine application to large systems. Fortunately, recent computational developments in the ACES III program by the Bartlett group [the OED/ERD atomic integral package, the super instruction processor, and the super instruction architecture language] permit overcoming that limitation by providing a framework for massively parallel CC implementations. In that scheme, we are further extending those parallel CC efforts to systematically predict the three main electron spin resonance (ESR) tensors (A-, g-, and D-tensors) to be reported in a series of papers. In this paper inaugurating that series, we report our new ACES III parallel capabilities that calculate isotropic hyperfine coupling constants in 38 neutral, cationic, and anionic radicals that include the {sup 11}B, {sup 17}O, {sup 9}Be, {sup 19}F, {sup 1}H, {sup 13}C, {sup 35}Cl, {sup 33}S,{sup 14}N, {sup 31}P, and {sup 67}Zn nuclei. Present parallel calculations are conducted at the Hartree-Fock (HF), second-order many-body perturbation theory [MBPT(2)], CC singles and doubles (CCSD), and CCSD with perturbative triples [CCSD(T)] levels using Roos augmented double- and triple-zeta atomic natural orbitals basis sets. HF results consistently overestimate isotropic hyperfine coupling constants. However, inclusion of electron correlation effects in the simplest way via MBPT(2) provides significant improvements in the predictions, but not without occasional failures. In contrast, CCSD results are consistently in very good agreement with experimental results. Inclusion of perturbative triples to CCSD via CCSD(T) leads to small improvements in the predictions, which might not compensate for the extra computational effort at a non-iterative N{sup 7}-scaling in CCSD(T). The importance of these accurate computations of isotropic hyperfine coupling constants to elucidate experimental ESR spectra, to interpret spin-density distributions, and to characterize and identify radical species is illustrated with our results from large organic radicals. Those include species relevant for organic chemistry, petroleum industry, and biochemistry, such as the cyclo-hexyl, 1-adamatyl, and Zn-porphycene anion radicals, inter alia.

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

Quantum transport through the system of parallel quantum dots with Majorana bound states

We study the tunneling transport properties through a system of parallel quantum dots which are coupled to Majorana bound states (MBSs). The conductance and spectral function are computed using the retarded Green's function method based on the equation of motion. The conductance of the system is 2e{sup 2}/h at zero Fermi energy and is robust against the coupling between the MBSs and the quantum dots. The dependence of the Fermi energy on the spectral function is different for the first dot (dot1) than for the second dot (dot2) with fixed dot2-MBSs coupling. The influence of the Majorana bound states on the spectral function was studied for the series and parallel configurations of the system. It was found that when the configuration is in series, the Majorana bound states play an important role, resulting in a spectral function with three peaks. However, the spectral function shows two peaks when the system is in a parallel configuration. The zero Fermi energy spectral function is always 1/2 not only in series but also in the parallel configuration and robust against the coupling between the MBSs and the quantum dots. The phase diagram of the Fermi energy versus the quantum dot energy levels was also investigated.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Evolution of Kelvin-Helmholtz instability at Venus in the presence of the parallel magnetic field

Two-dimensional MHD simulations were performed to study the evolution of the Kelvin-Helmholtz (KH) instability at the Venusian ionopause in response to the strong flow shear in presence of the in-plane magnetic field parallel to the flow direction. The physical behavior of the KH instability as well as the triggering and occurrence conditions for highly rolled-up vortices are characterized through several physical parameters, including Alfvén Mach number on the upper side of the layer, the density ratio, and the ratio of parallel magnetic fields between two sides of the layer. Using these parameters, the simulations show that both the high density ratio and the parallel magnetic field component across the boundary layer play a role of stabilizing the instability. In the high density ratio case, the amount of total magnetic energy in the final quasi-steady status is much more than that in the initial status, which is clearly different from the case with low density ratio. We particularly investigate the nonlinear development of the case that has a high density ratio and uniform magnetic field. Before the instability saturation, a single magnetic island is formed and evolves into two quasi-steady islands in the non-linear phase. A quasi-steady pattern eventually forms and is embedded within a uniform magnetic field and a broadened boundary layer. The estimation of loss rates of ions from Venus indicates that the stabilizing effect of the parallel magnetic field component on the KH instability becomes strong in the case of high density ratio.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

DGDFT: A massively parallel method for large scale density functional theory calculations

We describe a massively parallel implementation of the recently developed discontinuous Galerkin density functional theory (DGDFT) method, for efficient large-scale Kohn-Sham DFT based electronic structure calculations. The DGDFT method uses adaptive local basis (ALB) functions generated on-the-fly during the self-consistent field iteration to represent the solution to the Kohn-Sham equations. The use of the ALB set provides a systematic way to improve the accuracy of the approximation. By using the pole expansion and selected inversion technique to compute electron density, energy, and atomic forces, we can make the computational complexity of DGDFT scale at most quadratically with respect to the number of electrons for both insulating and metallic systems. We show that for the two-dimensional (2D) phosphorene systems studied here, using 37 basis functions per atom allows us to reach an accuracy level of 1.3 × 10{sup −4} Hartree/atom in terms of the error of energy and 6.2 × 10{sup −4} Hartree/bohr in terms of the error of atomic force, respectively. DGDFT can achieve 80% parallel efficiency on 128,000 high performance computing cores when it is used to study the electronic structure of 2D phosphorene systems with 3500-14 000 atoms. This high parallel efficiency results from a two-level parallelization scheme that we will describe in detail.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗