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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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Parallel Numerical Algorithms for Structured Problems with PyNumero and Pyomo.
Abstract not provided.
A Structured Quasi-Newton Algorithm for Optimizing with Incomplete Hessian Information
We present a structured quasi-Newton algorithm for unconstrained optimization problems that have unavailable second-order derivatives or Hessian terms. We provide a formal derivation of the well-known Broyden--Fletcher--Goldfarb--Shanno (BFGS) secant update formula that approximates only the missing Hessian terms, and we propose a linesearch quasi-Newton algorithm based on a modification of Wolfe conditions that converges to first-order optimality conditions. We also analyze the local convergence properties of the structured BFGS algorithm and show that it achieves superlinear convergence under the standard assumptions used by quasi-Newton methods using secant updates. In conclusion, we provide a thorough study of the practical performance of the algorithm on the CUTEr suite of test problems and show that our structured BFGS-based quasi-Newton algorithm outperforms the unstructured counterpart(s).
An adaptive genetic algorithm for crystal structure prediction
We present a genetic algorithm (GA) for structural search that combines the speed of structure exploration by classical potentials with the accuracy of density functional theory (DFT) calculations in an adaptive and iterative way. This strategy increases the efficiency of the DFT-based GA by several orders of magnitude. This gain allows a considerable increase in the size and complexity of systems that can be studied by first principles. The performance of the method is illustrated by successful structure identifications of complex binary and ternary intermetallic compounds with 36 and 54 atoms per cell, respectively. The discovery of a multi-TPa Mg-silicate phase with unit cell containing up to 56 atoms is also reported. Such a phase is likely to be an essential component of terrestrial exoplanetary mantles.
XtalOpt version r9: An open-source evolutionary algorithm for crystal structure prediction
This is a new version of XtalOpt, an evolutionary algorithm for crystal structure prediction available for download from the CPC library or the XtalOpt website, http://xtalopt.github.io. XtalOpt is published under the Gnu Public License (GPL), which is an open source license that is recognized by the Open Source Initiative. We have detailed the new version incorporates many bug-fixes and new features here and predict the crystal structure of a system from its stoichiometry alone, using evolutionary algorithms.
NWGraph: A Library of Generic Graph Algorithms and Data Structures in C++20
The C++ Standard Library is a valuable collection of generic algorithms and data structures that improves the usability and reliability of C++ software. Graph algorithms and data structures are notably absent from the standard library, and previous attempts to fill this gap have not gained widespread adoption. In this paper we show that the richness of graph algorithms and data structures can in fact be captured by straightforward composition of existing C++ mechanisms. Generic programming is algorithm-oriented. Accordingly, we apply a systematic approach to analyzing a broad set of graph algorithms, “lift” unnecessary constraints from them, and organize the resulting set of minimal common type requirements, i.e., concepts, for defining their interfaces. By using the newly available ranges and concepts in C++20, the type requirements for generic graph algorithms can be succinctly expressed. The generic algorithms and data structures resulting from our analysis are realized in NWGraph, in a modern, composable, and extensible C++ library.
A structure preserving Lanczos algorithm for computing the optical absorption spectrum
We present a new structure preserving Lanczos algorithm for approximating the optical absorption spectrum in the context of solving full Bethe-Salpeter equation without Tamm-Dancoff approximation. The new algorithm is based on a structure preserving Lanczos procedure, which exploits the special block structure of Bethe-Salpeter Hamiltonian matrices. A recently developed technique of generalized averaged Gauss quadrature is incorporated to accelerate the convergence. We also establish the connection between our structure preserving Lanczos procedure with several existing Lanczos procedures developed in different contexts. Numerical examples are presented to demonstrate the effectiveness of our Lanczos algorithm.
Companion Software to "Assessment of localized and randomized algorithms for electronic structure"
It compares the performance of several different algorithms for electronic structure simulation.
NWGraph: A Library of Generic Graph Algorithms and Data Structures in C++20
The C++ Standard Library is a valuable collection of generic algorithms and data structures that improves the usability and reliability of C++ software. Graph algorithms and data structures are notably absent from the standard library, and previous attempts to fill this gap have not gained widespread adoption. With the new addition of ranges and concepts in C++20, the language has the mechanisms to cleanly support generic graph algorithms as operations on a range of ranges. This report presents NWGraph, a generic C++ graph library for expressing graph algorithms in a modern, composable, and extensible, aka generic, fashion.
Error and Correction Analysis for the FFA@CEBAF Energy Upgrade
An energy upgrade design for the Continuous Electron Beam Accelerator Facility (CEBAF) is under development, using fixed field alternating gradient (FFA) return arcs to recirculate electron beam up to an additional five times through the accelerating structures at CEBAF. A necessary component of any large accelerator is a beam steering and optical correction system. Small environmental changes and system errors can lower beam quality or even shut down the machine; and in pursuit of the scientific mission of JLab, high quality electron beams must be delivered to the experimental halls on a predictable schedule. Correction in the novel FFA arcs of the current upgrade design is complicated by several factors. These complexities inform the choice of correction algorithm structure and parameter values. A baseline algorithm in addition to diagnostic and correction hardware configuration is presented. The effect of this correction protocol is shown with respect to estimated errors, and several possible extensions of the algorithm are discussed. This work presents an important proof of concept for the FFA@CEBAF design effort, and provides a functional correction strategy which may be simply adjusted and optimized for future design changes.
Slow manifolds of classical Pauli particle enable structure-preserving geometric algorithms for guiding center dynamics
Since variational symplectic integrators for the guiding center was proposed, structure-preserving geometric algorithms have become an active research field in plasma physics. We found that the slow manifolds of the classical Pauli particle enable a family of structure-preserving geometric algorithms for guiding center dynamics with long-term stability and accuracy. This discovery overcomes the difficulty associated with the unstable parasitic modes for variational symplectic integrators when applied to the degenerate guiding center Lagrangian. It is a pleasant surprise that Pauli's Hamiltonian for electrons, which predated the Dirac equation and marks the beginning of particle physics, reappears in classical physics as an effective algorithm for solving an important plasma physics problem. This technique is applicable to other degenerate Lagrangians reduced from regular Lagrangians.
Local rewiring algorithms to increase clustering and grow a small world
Abstract Many real-world networks have high clustering among vertices: vertices that share neighbours are often also directly connected to each other. A network’s clustering can be a useful indicator of its connectedness and community structure. Algorithms for generating networks with high clustering have been developed, but typically rely on adding or removing edges and nodes, sometimes from a completely empty network. Here, we introduce algorithms that create a highly clustered network by starting with an existing network and rearranging edges, without adding or removing them; these algorithms can preserve other network properties even as the clustering increases. They rely on local rewiring rules, in which a single edge changes one of its vertices in a way that is guaranteed to increase clustering. This greedy step can be applied iteratively to transform a random network into a form with much higher clustering. Additionally, the algorithms presented grow a network’s clustering faster than they increase its path length, meaning that network enters a regime of comparatively high clustering and low path length: a small world. These algorithms may be a basis for how real-world networks rearrange themselves organically to achieve or maintain high clustering and small-world structure.
Structure-guided design of a broadly cross-reactive multivalent group a streptococcal vaccine
The M protein of group A streptococci (Strep A) is a major virulence determinant and protective antigen. The N-terminal region of the M protein is variable in sequence, defines the M/emm type, and contains epitopes that elicit opsonic antibodies that protect animals from challenge infections. Although there are >200 M types of Strep A, there is now evidence that structurally related M proteins can be grouped into clusters and that immunity may be cluster-specific in addition to M type-specific. This observation has led to recent studies of structure-based design of multivalent M peptide vaccines to select peptides predicted to cross-react with heterologous M types to improve vaccine coverage. In the current study, we have applied a refined series of peptide structural algorithms to predict immunological cross-reactivity among 117N-terminal M peptides representing the most prevalent M types of Strep A. Based on the results of the structural analyses, in combination with global M type prevalence data, we constructed a 32-valent vaccine containing 19 cross-reactive vaccine candidates predicted to cross-react with 37 heterologous M peptides to which were added 13 type-specific M peptides. Further, the 4-protein recombinant vaccine was immunogenic in rabbits and elicited significant levels of antibodies against 31/32 (97%) vaccine peptides and 28/37 (76%) peptides predicted to cross-react. The vaccine antisera also promoted opsonophagocytic killing of vaccine and cross-reactive M types of Strep A. Based on a recent analysis of M type prevalence of Strep A, the potential global coverage of the 32-valent vaccine is ~90%, ranging from 68% in Africa to 95% in North America. Our results indicate the utility of structure-based design that may be applied to future studies of broadly protective M peptide vaccines.
Validity of Five Satellite-Based Latent Heat Flux Algorithms for Semi-arid Ecosystems
Accurate estimation of latent heat flux (LE) is critical in characterizing semiarid ecosystems. Many LE algorithms have been developed during the past few decades. However, the algorithms have not been directly compared, particularly over global semiarid ecosystems. In this paper, we evaluated the performance of five LE models over semiarid ecosystems such as grassland, shrub, and savanna using the Fluxnet dataset of 68 eddy covariance (EC) sites during the period 2000–2009. We also used a modern-era retrospective analysis for research and applications (MERRA) dataset, the Normalized Difference Vegetation Index (NDVI) and Fractional Photosynthetically Active Radiation (FPAR) from the moderate resolution imaging spectroradiometer (MODIS) products; the leaf area index (LAI) from the global land surface satellite (GLASS) products; and the digital elevation model (DEM) from shuttle radar topography mission (SRTM30) dataset to generate LE at region scale during the period 2003–2006. The models were the moderate resolution imaging spectroradiometer LE (MOD16) algorithm, revised remote sensing based Penman–Monteith LE algorithm (RRS), the Priestley–Taylor LE algorithm of the Jet Propulsion Laboratory (PT-JPL), the modified satellite-based Priestley–Taylor LE algorithm (MS-PT), and the semi-empirical Penman LE algorithm (UMD). Direct comparison with ground measured LE showed the PT-JPL and MS-PT algorithms had relative high performance over semiarid ecosystems with the coefficient of determination (R2) ranging from 0.6 to 0.8 and root mean squared error (RMSE) of approximately 20 W/m 2 . Empirical parameters in the structure algorithms of MOD16 and RRS, and calibrated coefficients of the UMD algorithm may be the cause of the reduced performance of these LE algorithms with R2 ranging from 0.5 to 0.7 and RMSE ranging from 20 to 35 W/m 2 for MOD16, RRS and UMD. Sensitivity analysis showed that radiation and vegetation terms were the dominating variables affecting LE Fluxes in global semiarid ecosystem.
Optimizing Grain Boundary Structures with LAMMPS Using Evolutionary Algorithms
Grain boundary structure optimization is an important part of materials modeling. Current methods for grain boundary structure optimization involve inefficient, time-consuming processes that do not fully explore the interface parameter space. Evolutionary algorithms have recently been demonstrated to be effective at determining both stable and metastable grain boundary interface structures. In this work, we demonstrate the use of GBOpt, a grain boundary structure optimization software designed to use the Large-scale Atomic/Molecular Massively Parallel Simulation (LAMMPS) software to efficiently determine grain boundary structures. We demonstrate that a only a few manipulations, namely atom insertion, atom removal, and relative grain displacement, are sufficient to explore much of the grain boundary structure parameter space. The efficacy of this approach is demonstrated on an FCC Ni system, and a BCC Fe system. The computational cost is compared against the gamma-surface sampling approach to demonstrate performance improvement.
Green Ocean Amazon 2014/15 Terrestrial Ecosystem Project (Geco). Field Campaign Report
In conjunction with the U.S. Department of Energy (DOE)’s Atmospheric Radiation Measurement (ARM) Climate Research Facility GoAmazon campaign, the Terrestrial Ecosystem Science (TES)-funded Green Ocean Amazon (GoAmazon 2014/15) terrestrial ecosystem project (Geco) was designed to: evaluate the strengths and weaknesses of leaf-level algorithms for biogenic volatile organic compounds (BVOCs) emissions in Amazon forests near Manaus, Brazil, and conduct mechanistic field studies to characterize biochemical and physiological processes governing leaf- and landscape-scale tropical forest BVOC emissions, and the influence of environmental drivers that are expected to change with a warming climate.
Long-term spatial distributions and trends of the latent heat fluxes over the global cropland ecosystem using multiple satellite-based models
Estimating cropland latent heat flux (LE) from continental to global scales is vital to modeling crop production and managing water resources. Over the past several decades, numerous LE models were developed, such as the moderate resolution imaging spectroradiometer LE (MOD16) algorithm, revised remote sensing-based Penman–Monteith LE algorithm (RRS), the Priestley–Taylor LE algorithm of the Jet Propulsion Laboratory (PT-JPL) and the modified satellite-based Priestley-Taylor LE algorithm (MS-PT). However, these LE models have not been directly compared over the global cropland ecosystem using various algorithms. In this study, we evaluated the performances of these four LE models using 34 eddy covariance (EC) sites. The results showed that mean annual LE for cropland varied from 33.49 to 58.97 W/m2 among the four models. The inter-annual LE slightly increased during 1982– 2009 across the global cropland ecosystem. All models had acceptable performances with the coefficient of determination (R2 ) ranging from 0.4 to 0.7 and a root mean squared error (RMSE) of approximately 35 W/m2 . MS-PT had good overall performance across the cropland ecosystem with the highest R2 , lowest RMSE and a relatively low bias. The reduced performances of MOD16 and RRS, with R2 ranging from 0.4 to 0.6 and RMSEs from 30 to 39 W/m2 , might be attributed to empirical parameters in the structure algorithms and calibrated coefficients.
Sylvester-preconditioned adaptive-rank implicit time integrators for advection-diffusion equations with variable coefficients
Here, we consider the adaptive-rank integration of multi-dimensional time-dependent advection-diffusion partial differential equations (PDEs) with variable coefficients. We employ a standard finite-difference method for spatial discretization coupled with high-order diagonally implicit Runge-Kutta temporal schemes. The discrete equation is a generalized Sylvester equation (GSE), which we solve with a projection-based adaptive-rank algorithm structured around two key strategies: (i) constructing dimension-wise subspaces using a novel atypical extended Krylov strategy, and (ii) efficiently solving the basis coefficient matrix with a preconditioned GMRES solver. The low-rank decomposition is performed in 2D using SVD and with high-order SVD (HOSVD) in 3D to represent the tensor in a compressed Tucker format. For d-dimensional problems (here, d = 2 or 3), the computational complexity and memory storage of the approach are found numerically to scale as and $\mathscr{O}(Nr^2) + \mathscr{O} (r^{d+1})$ and $\mathscr{O}(Nr) + \mathscr{O} (r^{d})$, respectively, with the one-dimensional resolution and the maximal rank during the Krylov iteration (which we find to be largely independent of on our numerical examples). We present numerical examples that illustrate the advertised properties of the algorithm.