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DOE OSTI2020

Hybrid perovskite bulk photovoltaic effect devices and methods of making the same

The present disclosure relates to a composition that includes a perovskite crystal having a ferroelectric domain aligned substantially parallel to a reference axis. In some embodiments of the present disclosure, the perovskite crystal may include ABX3, where A is a first cation, B is a second cation, and X is an anion. In some embodiments of the present disclosure, A may include an alkyl ammonium cation. In some embodiments of the present disclosure, B may include a metal element. In some embodiments of the present disclosure, the metal element may include lead. In some embodiments of the present disclosure, X may include a halogen. In some embodiments of the present disclosure, the perovskite crystal may include methylammonium lead iodide.

14 SOLAR ENERGY↗

DOE OSTI2016

Superstrate sub-cell voltage-matched multijunction solar cells

Voltage-matched thin film multijunction solar cell and methods of producing cells having upper CdTe pn junction layers formed on a transparent substrate which in the completed device is operatively positioned in a superstate configuration. The solar cell also includes a lower pn junction formed independently of the CdTe pn junction and an insulating layer between CdTe and lower pn junctions. The voltage-matched thin film multijunction solar cells further include a parallel connection between the CdTe pn junction and lower pn junctions to form a two-terminal photonic device. Methods of fabricating devices from independently produced upper CdTe junction layers and lower junction layers are also disclosed.

14 SOLAR ENERGY↗

DOE OSTI2019

Parallelized Kalman-Filter-Based Reconstruction of Particle Tracks on Many-Core Architectures with the CMS Detector

In the High-Luminosity Large Hadron Collider (HL-LHC), one of the most challenging computational problems is expected to be finding and fitting charged-particle tracks during event reconstruction. The methods currently in use at the LHC are based on the Kalman filter. Such methods have shown to be robust and to provide good physics performance, both in the trigger and offline. In order to improve computational performance, we explored Kalman-filter-based methods for track finding and fitting, adapted for many-core SIMD and SIMT architectures. Our adapted Kalman-filter-based software has obtained significant parallel speedups using such processors, e.g., Intel Xeon Phi, Intel Xeon SP (Scalable Processors) and (to a limited degree) NVIDIA GPUs. Recently, an effort has started towards the integration of our software into the CMS software framework, in view of its exploitation for the Run III of the LHC. Prior reports have shown that our software allows in fact for some significant improvements over the existing framework in terms of computational performance with comparable physics performance, even when applied to realistic detector configurations and event complexity. Here, we demonstrate that in such conditions physics performance can be further improved with respect to our prior reports, while retaining the improvements in computational performance, by making use of the knowledge of the detector and its geometry.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2016

OpenMP Parallelization and Optimization of Graph-Based Machine Learning Algorithms

In this paper, we investigate the OpenMP parallelization and optimization of two novel data classification algorithms. The new algorithms are based on graph and PDE solution techniques and provide significant accuracy and performance advantages over traditional data classification algorithms in serial mode. The methods leverage the Nystrom extension to calculate eigenvalue/eigenvectors of the graph Laplacian and this is a self-contained module that can be used in conjunction with other graph-Laplacian based methods such as spectral clustering. We use performance tools to collect the hotspots and memory access of the serial codes and use OpenMP as the parallelization language to parallelize the most time-consuming parts. Where possible, we also use library routines. We then optimize the OpenMP implementations and detail the performance on traditional supercomputer nodes (in our case a Cray XC30), and test the optimization steps on emerging testbed systems based on Intel’s Knights Corner and Landing processors. We show both performance improvement and strong scaling behavior. Finally, a large number of optimization techniques and analyses are necessary before the algorithm reaches almost ideal scaling.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2016

Geometrical characterization of perlite-metal syntactic foam

This paper introduces an improved method for the detailed geometrical characterization of perlite-metal syntactic foam. This novel metallic foam is created by infiltrating a packed bed of expanded perlite particles with liquid aluminium alloy. The geometry of the solidified metal is thus defined by the perlite particle shape, size and morphology. The method is based on a segmented micro-computed tomography data and allows for automated determination of the distributions of pore size, sphericity, orientation and location. The pore (i.e. particle) size distribution and pore orientation is determined by a multi-criteria k-nearest neighbour algorithm for pore identification. The results indicate a weak density gradient parallel to the casting direction and a slight preference of particle orientation perpendicular to the casting direction. - Highlights: •A new method for identification of pores in porous materials was developed. •It was applied on perlite-metal syntactic foam samples. •A porosity decrease in the axial direction of the samples was determined. •Pore shape analysis showed a high percentage of spherical pores. •Orientation analysis showed that more pores are oriented in the radial direction.

36 MATERIALS SCIENCE↗

DOE OSTI2015

The benzene⋯naphthalene complex: A more challenging system than the benzene dimer for newly developed computational methods

High-level coupled cluster singles, doubles, and perturbative triples [CCSD(T)] computations with up to the aug-cc-pVQZ basis set (1924 basis functions) and various extrapolations toward the complete basis set (CBS) limit are presented for the sandwich, T-shaped, and parallel-displaced benzene⋯naphthalene complex. Using the CCSD(T)/CBS interaction energies as a benchmark, the performance of some newly developed wave function and density functional theory methods has been evaluated. The best performing methods were found to be the dispersion-corrected PBE0 functional (PBE0-D3) and spin-component scaled zeroth-order symmetry-adapted perturbation theory (SCS-SAPT0). The success of SCS-SAPT0 is very encouraging because it provides one method for energy component analysis of π-stacked complexes with 200 atoms or more. Most newly developed methods do, however, overestimate the interaction energies. The results of energy component analysis show that interaction energies are overestimated mainly due to the overestimation of dispersion energy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Exploiting Power Flow Manifold to Solve AC Optimal Power Flow

AC optimal power flow has proven difficult to solve with interior point methods on GPUs. This is largely due to challenging linear algebra problems that current state of the art massively parallel linear solvers struggle with. However, the advent of Riemannian optimization techniques and the fact that the power flow equations form a smooth manifold present an alternative approach. In this talk, we present the basics of Riemannian optimization techniques in which optimization is done directly on a manifold. Then we present computational results showing that Riemannian techniques are capable of producing solutions of comparable quality as interior point methods.

AC optimal power flow↗

DOE OSTI2017

Solution of the Skyrme-Hartree–Fock–Bogolyubov equations in the Cartesian deformed harmonic-oscillator basis. (VIII) HFODD (v2.73y): A new version of the program

Here, we describe the new version (v2.73y) of the code hfodd which solves the nuclear Skyrme Hartree–Fock or Skyrme Hartree–Fock–Bogolyubov problem by using the Cartesian deformed harmonic-oscillator basis. In the new version, we have implemented the following new features: (i) full proton–neutron mixing in the particle–hole channel for Skyrme functionals, (ii) the Gogny force in both particle–hole and particle–particle channels, (iii) linear multi-constraint method at finite temperature, (iv) fission toolkit including the constraint on the number of particles in the neck between two fragments, calculation of the interaction energy between fragments, and calculation of the nuclear and Coulomb energy of each fragment, (v) the new version 200d of the code hfbtho, together with an enhanced interface between HFBTHO and HFODD, (vi) parallel capabilities, significantly extended by adding several restart options for large-scale jobs, (vii) the Lipkin translational energy correction method with pairing, (viii) higher-order Lipkin particle-number corrections, (ix) interface to a program plotting single-particle energies or Routhians, (x) strong-force isospin-symmetry-breaking terms, and (xi) the Augmented Lagrangian Method for calculations with 3D constraints on angular momentum and isospin. Finally, an important bug related to the calculation of the entropy at finite temperature and several other little significant errors of the previous published version were corrected.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2016

Poster - 20: Detector selection for commissioning of a Monte Carlo based electron dose calculation algorithm

Objective: Commissioning of a Monte Carlo based electron dose calculation algorithm requires percentage depth doses (PDDs) and beam profiles which can be measured with multiple detectors. Electron dosimetry is commonly performed with cylindrical chambers but parallel plate chambers and diodes can also be used. The purpose of this study was to determine the most appropriate detector to perform the commissioning measurements. Methods: PDDs and beam profiles were measured for beams with energies ranging from 6 MeV to 15 MeV and field sizes ranging from 6 cm × 6 cm to 40 cm × 40 cm. Detectors used included diodes, cylindrical and parallel plate ionization chambers. Beam profiles were measured in water (100 cm source to surface distance) and in air (95 cm source to detector distance). Results: PDDs for the cylindrical chambers were shallower (1.3 mm averaged over all energies and field sizes) than those measured with the parallel plate chambers and diodes. Surface doses measured with the diode and cylindrical chamber were on average larger by 1.6 % and 3% respectively than those of the parallel plate chamber. Profiles measured with a diode resulted in penumbra values smaller than those measured with the cylindrical chamber by 2 mm. Conclusion: The diode was selected as the most appropriate detector since PDDs agreed with those measured with parallel plate chambers (typically recommended for low energies) and results in sharper profiles. Unlike ion chambers, no corrections are needed to measure PDDs, making it more convenient to use.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2015

Modeling Rare Events in High Dimensional Stochastics Systems

The main issue addressed in this note is the study of an algorithm to accelerate the computation of kinetic rates in the context of molecular dynamics(MD). It is based on parallel simulations of short-time trajectories and its main components are: a decomposition of phase space into macrostates or cells, a resampling procedure that ensures that the number of parallel replicas (MD simulations) in each macro-state remains constant, the use of multiple populations (colored replicas) to compute multiple rates (e.g., forward and backward rates) in one simulation. The method leads to enhancing the sampling of macro-states associated to the transition states, since in traditional MD these are likely to be depleted even after short-time simulations. By allowing parallel replicas to carry different probabilistic weights, the number of replicas within each macro-state can be maintained constant without introducing any bias. The empirical variance of the estimated reaction rate, defined as a probability flux, is expectedly diminished. This note is a first attempt towards a better mathematical and numerical understanding of this method. It provides first a mathematical formalization of the notion of colors. Then, the link between this algorithm and a set of closely related methods having been proposed in the literature within the past few years is discussed. Lastly, numerical results are provided that illustrate the efficiency of the method.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2021

Tailorable Cellulose II Nanocrystals (CNC II) Prepared in Mildly Acidic Lithium Bromide Trihydrate (MALBTH)

Preparing cellulose II nanocrystals (CNC II) requires a polymorph transformation of natural cellulose I feedstocks. The transformation is usually achieved via a process such as mercerization or dissolution–regeneration. This study demonstrated a new method to prepare CNC II directly from bleached kraft pulp (BKP, a commercially available cellulose I feedstock) in a mildly acidic lithium bromide trihydrate (MALBTH) system, a concentrated (~61 wt%) solution of LiBr in water with a very low concentration (2.5 mM) of sulfuric acid. First, the BKP was treated in the MALBTH system to generate a cellulose II hydrolysis solid residue (CHR) with a yield of 64–86%, during which the selective hydrolysis of disordered cellulose and the polymorph transformation were completed simultaneously. Then, subsequent oxidation of the CHR by ammonium persulfate (APS, 0.1–0.6 M) resulted in the CNC II with high yield (up to 62%), high crystallinity (over 90%), rich surface carboxyl group (0.3–1.2 mmol g-1 cellulose), excellent colloidal stability (up to -59 mV zeta potential), and high thermal stability. The CNC II had a tunable length (26–57 nm), determined by the conditions of the MALBTH hydrolysis and the APS oxidation, but similar lateral dimension (8–10 nm). The characterization of the CHR by wide-angle X-ray diffraction and Fourier transform infrared spectroscopy verified the polymorphic transformation from cellulose I to II during the MALBTH treatment. The swelling of the BKP in the MALBTH enabled cellulose crystallites to slide and reassemble, which completed the rearrangement of cellulose chains from parallel to anti-parallel conformation (polymorph transformation from cellulose I to II). This study provided an efficient and green method to produce cellulose II nanocrystals with controllable aspect ratios via the simultaneous hydrolysis and polymorph transformation of cellulose I feedstocks.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2024

Portable Parallel Algorithms and Frameworks for Exascale Graph Analytics

Graphs (or networks) are a tool used to model the interactions among various entities. Efficiently processing large graphs has recently attracted significant attention due to the applications of graphs in various domains, such as biology, chemistry, and cyber-security. Analyzing the structure and properties of these graphs is an important component of many scientific computing pipelines. With the explosion in the volume of data, graphs have become very large and can contain hundreds of billions of vertices and trillions of edges. Therefore, it is crucial to develop high-performance methods to enable graph analysis to be done quickly and energy-efficiently. Furthermore, these solutions should be highly parallel in order to take advantage of modern parallel machines. However, designing efficient solutions is not enough. With the wide variety of computing environments available, each with different programmability and performance characteristics, it is necessary to develop solutions that are portable in terms of both performance (i.e., provide theoretical guarantees) and programmability (i.e., provide high level abstractions).

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2017

Efficient algorithms and implementations of entropy-based moment closures for rarefied gases

We present efficient algorithms and implementations of the 35-moment system equipped with the maximum-entropy closure in the context of rarefied gases. While closures based on the principle of entropy maximization have been shown to yield very promising results for moderately rarefied gas flows, the computational cost of these closures is in general much higher than for closure theories with explicit closed-form expressions of the closing fluxes, such as Grad's classical closure. Following a similar approach as Garrett et al. (2015) , we investigate efficient implementations of the computationally expensive numerical quadrature method used for the moment evaluations of the maximum-entropy distribution by exploiting its inherent fine-grained parallelism with the parallelism offered by multi-core processors and graphics cards. We show that using a single graphics card as an accelerator allows speed-ups of two orders of magnitude when compared to a serial CPU implementation. To accelerate the time-to-solution for steady-state problems, we propose a new semi-implicit time discretization scheme. The resulting nonlinear system of equations is solved with a Newton type method in the Lagrange multipliers of the dual optimization problem in order to reduce the computational cost. Additionally, fully explicit time-stepping schemes of first and second order accuracy are presented. We investigate the accuracy and efficiency of the numerical schemes for several numerical test cases, including a steady-state shock-structure problem.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2015

OpenACC acceleration of the Nek5000 spectral element code

We present a case study of porting NekBone, a skeleton version of the Nek5000 code, to a parallel GPU-accelerated system. Nek5000 is a computational fluid dynamics code based on the spectral element method used for the simulation of incompressible flow. The original NekBone Fortran source code has been used as the base and enhanced by OpenACC directives. The profiling of NekBone provided an assessment of the suitability of the code for GPU systems, and indicated possible kernel optimizations. To port NekBone to GPU systems required little effort and a small number of additional lines of code (approximately one OpenACC directive per 1000 lines of code). The naïve implementation using OpenACC leads to little performance improvement: on a single node, from 16 Gflops obtained with the version without OpenACC, we reached 20 Gflops with the naïve OpenACC implementation. An optimized NekBone version leads to a 43 Gflop performance on a single node. In addition, we ported and optimized NekBone to parallel GPU systems, reaching a parallel efficiency of 79.9% on 1024 GPUs of the Titan XK7 supercomputer at the Oak Ridge National Laboratory.

Computer Science↗

DOE OSTI2019

Machine‐learning‐based predictive control of nonlinear processes. Part II: Computational implementation

Abstract Machine learning is receiving more attention in classical engineering fields, and in particular, recurrent neural networks (RNNs) coupled with ensemble regression tools have demonstrated the capability of modeling nonlinear dynamic processes. In Part I of this two‐article series, the Lyapunov‐based model predictive control (LMPC) method using a single RNN model and an ensemble of RNN models, respectively, was rigorously developed for a general class of nonlinear systems. In the present article, computational implementation issues of this new control method ranging from training of the RNN models, ensemble regression of the RNN models, and parallel computation for accelerating the real‐time model calculations are addressed. Furthermore, a chemical reactor example is used to demonstrate the implementation and effectiveness of these machine‐learning tools in LMPC as well as compare them with standard state‐space model identification tools.

Wu, Zhe↗

DOE OSTI2020

Multifrontal Non-negative Matrix Factorization

Non-negative matrix factorization (Nmf) is an important tool in high-performance large scale data analytics with applications ranging from community detection, recommender system, feature detection and linear and non-linear unmixing. While traditional Nmf works well when the data set is relatively dense, however, it may not extract sufficient structure when the data is extremely sparse. Specifically, traditional Nmf fails to exploit the structured sparsity of the large and sparse data sets resulting in dense factors. We propose a new algorithm for performing Nmf on sparse data that we call multifrontal Nmf (Mf-Nmf) since it borrows several ideas from the multifrontal method for unconstrained factorization (e.g. LU and QR). We also present an efficient shared memory parallel implementation of Mf-Nmf and discuss its performance and scalability. We conduct several experiments on synthetic and realworld datasets and demonstrate the usefulness of the algorithm by comparing it against standard baselines. We obtain a speedup of 1.2x to 19.5x on 24 cores with an average speed up of 10.3x across all the real world datasets.

Sao, Piyush↗

DOE OSTI2023

Insights From Dayflow: A Historical Streamflow Reanalysis Dataset for the Conterminous United States

Abstract Reconstructed historical streamflow time series can supplement limited streamflow gauge observations. However, there are common challenges of typical modeling approaches: process‐based hydrologic models can be data/computation‐intensive, and statistics‐based models can be region/stream‐specific. Here we present a nationally scalable modeling framework integrating the simulated runoff from the Variable Infiltration Capacity (VIC) model with the Routing Application for Parallel computatIon of Discharge (RAPID) routing model leveraging high‐performance computing. We demonstrate an efficient method of assimilating streamflow at US Geological Survey (USGS) streamflow monitoring sites using a simple hierarchical approach in the VIC‐RAPID framework. The result is a reconstructed 36‐year (1980–2015) daily and monthly streamflow dataset (Dayflow) at ∼2.7 million NHDPlusV2 stream reaches in the conterminous US (CONUS). We perform a comprehensive evaluation at 7,526 USGS sites and characterize their error statistics. The results demonstrate that 49% of the USGS sites demonstrate Kling–Gupta Efficiency (KGE) > 0.5 and 58% of the sites show percentage bias within ±20% for the daily naturalized streamflow. Streamflow data assimilation across CONUS shows an overall improvement over naturalized streamflow, notably in the western semiarid‐to‐arid regions. Comparison to other national and global streamflow reanalysis datasets such as the National Water Model and Global Reach‐scale A priori Discharge Estimates for SWOT demonstrates improved KGE, reduced bias, and directions for Dayflow improvements. Investigations of error statistics with key hydrologic, hydroclimatic, and geomorphologic basin characteristics reveal region‐specific patterns which may help improve future framework applications. Overall, Dayflow may enable a better understanding of hydrologic conditions in a changing environment, especially in locations currently not represented by streamflow monitoring networks.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2015

Interpreting plasmonic response of epitaxial Ag/Si(100) island ensembles

Associating features in the experimentally measured optical response of epitaxial Ag islands grown on Si(100) with the localized surface plasmon resonances (LSPRs) hosted by the Ag islands is challenging due to the variation of the Si dielectric function over the energy range under consideration. However, it is possible to conclusively identify features in the experimental spectra with LSPR modes oscillating both parallel and perpendicular to the epitaxial interface by simulating the optical response. The Abeles matrix method is used to describe the composite layered system and the Ag islands are modeled using the thin island film model developed by Bedeaux and Vlieger. By incorporating island morphology parameters determined by quantitative analysis of electron micrographs, the simulation faithfully reproduces the main features of the experimental spectra. Individually zeroing the dipoles associated with the LSPR modes enables conclusive identification of their contribution to the optical response of the composite system.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗