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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 1,027 records · Page 57
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Calculated electronic, transport, and related properties of zinc blende boron arsenide (zb-BAs)

Here, we present the results from ab-initio, self-consistent density functional theory (DFT) calculations of electronic, transport, and bulk properties of zinc blende boron arsenide. We utilized the local density approximation potential of Ceperley and Alder, as parameterized by Vosko and his group, the linear combination of Gaussian orbitals formalism, and the Bagayoko, Zhao, and Williams (BZW) method, as enhanced by Ekuma and Franklin (BZW-EF), in carrying out our completely self-consistent calculations. With this method, the results of our calculations have the full, physical content of density functional theory (DFT). Our results include electronic energy bands, densities of states, effective masses, and the bulk modulus. Our calculated, indirect band gap of 1.48 eV, from C to a conduction band minimum close to X, for the room temperature lattice constant of 4.777 Å, is in an excellent agreement with the experimental value of 1.46 6 0.02 eV. We thor-oughly explain the reasons for the excellent agreement between our findings and corresponding, experimental ones. This work provides a confirmation of the capability of DFT to describe accu-rately properties of materials, provides a confirmation of the capability of DFT to describe accu-rately properties of materials, if the computations adhere strictly to the conditions of validity of DFT, as done by the BZW-EF method.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Strong-Weak Duality via Jordan-Wigner Transformation: Using Fermionic Methods for Strongly Correlated su(2) Spin Systems

The Jordan-Wigner transformation establishes a duality between $su(2)$ and fermionic algebras. We present qualitative arguments and numerical evidence that when mapping spins to fermions, the transformation makes strong correlation weaker, as demonstrated by the Hartree-Fock approximation to the transformed Hamiltonian. This result can be rationalized in terms of rank reduction of spin shift terms when transformed to fermions. Conversely, the mapping of fermions to qubits makes strong correlation stronger, complicating its solution when one uses qubit-based correlators. The presence of string operators poses challenges to the implementation of quantum chemistry methods on classical computers, but these can be dealt with using established techniques of low computational cost. Here, our proof of principle results for XXZ and J1-J2 Heisenberg (in 1D and 2D) indicate that the JW transformed fermionic Hamiltonian has reduced complexity in key regions of their phase diagrams, and provides a better starting point for addressing challenging spin problems.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2019

Workshop Report on Basic Research Needs for Scientific Machine Learning: Core Technologies for Artificial Intelligence

Scientific Machine Learning (SciML) and Artificial Intelligence (AI) will have broad use and transformative effects across the Department of Energy. Accordingly, the January 2018 Basic Research Needs workshop identified six Priority Research Directions (PRDs). The first three PRDs describe foundational research themes that correspond to the need for domain-awareness (PRD #1), interpretability (PRD #2), and robustness (PRD #3). The other three PRDs describe capability research themes and correspond to the three major use cases for massive scientific data analysis (PRD #4), machine learning-enhanced modeling and simulation (PRD #5), and intelligent automation and decision-support for complex systems (PRD #6). The Priority Research Directions provide a sound basis for a coherent, long-term research and development strategy in SciML and AI. Over the last decade, DOE investments in applied mathematics have laid the groundwork for the type of basic research that will underpin key advances in the six PRDs. Such advances will build on the work from leading researchers in optimization, linear algebra, high-performance solvers and algorithms, multiscale modeling and simulation, complex systems research, uncertainty quantification, and the new basic research areas that will emerge from the pursuit of transformative technologies.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Multiscale formulation of frictional contact mechanics at the pore scale

Direct numerical simulation (DNS) yields the highest fidelity predictions of mechanical deformation at the pore scale, but is prohibitively expensive for analyzing large or many samples. Discrete element methods (DEM) are an efficient alternative, but are limited to granular media and incapable of estimating or controlling prediction errors. We present a pore-level multiscale method (PLMM) that approximates DNS efficiently and with controllable accuracy. We focus on the linear elastic response of a consolidated geologic porous medium with arbitrary microstructure, heterogeneous mineralogy, containing cracks or defects. PLMM decomposes the solid phase into non-overlapping subdomains, on which local basis functions are constructed. The bases are then coupled with a global interface problem that accounts for slip or stick contact conditions between the subdomains. PLMM produces an initial, but accurate, approximation to DNS that can be iteratively improved. It is amenable to parallelism and allows for different mesh, models, and physics in each subdomain. An algebraic interpretation of PLMM as a preconditioner is also presented to allow non-intrusive implementation into existing solvers. Lastly, this work extends previous developments of PLMM in fluid dynamics to solid mechanics and enables future extensions towards modeling coupled flow and mechanics problems.

42 ENGINEERING↗
DOE OSTI2016

Strict parabolicity of the multifractal spectrum at the Anderson transition

Using the well-known “algebra of multifractality,” we derive the functional equation for anomalous dimensions Δ{sub q}, whose solution Δ = χq(q–1) corresponds to strict parabolicity of the multifractal spectrum. This result demonstrates clearly that a correspondence of the nonlinear σ-models with the initial disordered systems is not exact.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Decrease time-to-solution through improved linear-system setup and solve (Milestone Report)

The goal of the ExaWind project is to enable predictive simulations of wind farms composed of many MW-scale turbines situated in complex terrain. Predictive simulations will require computational fluid dynamics (CFD) simulations for which the mesh resolves the geometry of the turbines, and captures the rotation and large deflections of blades. Whereas such simulations for a single turbine are arguably petascale class, multi-turbine wind farm simulations will require exascale-class resources. We describe in this report our efforts to decrease the setup and solution time for the mass-continuity Poisson system with respect to the benchmark timing results reported in FY18 Q1. In particular, we investigate improving and evaluating two types of algebraic multigrid (AMG) preconditioners: Classical Ruge-Stfiben AMG (C-AMG) and smoothed-aggregation AMG (SA-AMG), which are implemented in the Hypre and Trilinos/MueLu software stacks, respectively.

17 WIND ENERGY↗
DOE OSTI2022

Black hole scattering and partition functions

When computing the ideal gas thermal canonical partition function for a scalar outside a black hole horizon, one encounters the divergent single-particle density of states (DOS) due to the continuous nature of the normal mode spectrum. Recasting the Lorentzian field equation into an effective 1D scattering problem, we argue that the scattering phases encode non-trivial information about the DOS and can be extracted by “renormalizing” the DOS with respect to a reference. This defines a renormalized free energy up to an arbitrary additive constant. Interestingly, we discover that the 1-loop Euclidean path integral, as computed by the Denef-Hartnoll-Sachdev formula, fixes the reference free energy to be that on a Rindler-like region, and the renormalized DOS captures the quasinormal modes for the scalar. We support these claims with the examples of scalars on static BTZ, Nariai black holes and the de Sitter static patch. For black holes in asymptotically flat space, the renormalized DOS is captured by the phase of the transmission coefficient whose magnitude squared is the greybody factor. We comment on possible connections with recent works from an algebraic point of view.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

TTT in CFT: Trace identities and the conformal anomaly effective action

Stress-energy correlation functions in a general Conformal Field Theory (CFT) in four dimensions are described in a fully covariant approach, as metric variations of the quantum effective action in an arbitrary curved space background field. All Conservation, Trace and Conformal Ward Identities (CWIs), including contact terms, are completely fixed in this covariant approach. The Trace and CWIs are anomalous. Their anomalous contributions may be computed unambiguously by metric variation of the exact 1PI quantum effective action determined by the conformal anomaly of $\langle$T μν $\rangle$ in d = 4 curved space. This action implies the existence of massless propagator poles in three and higher point correlators of T μν The metric variations of the anomaly effective action in its local form in terms of a scalar conformalon field are carried out explicitly for the case of the correlator of three CFT stress-energy tensors, and the result is shown to coincide with the algebraic reconstruction of $\langle$TTT$\rangle$ from its transverse, tracefree parts, determined independently by the solution of the CWIs in d dimensional flat space in the momentum representation. Lastly, this demonstrates that the specific analytic structure and massless poles predicted by the general curved space anomaly effective action are in fact a necessary feature of the exact solution of the anomalous CWIs in any d= 4 CFT.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

An improved scaling procedure for analysis and simplification of process models

Systematic scaling analysis of model equations can be valuable as a tool for developing computationally tractable simulations of physical systems. The scaling analysis methods in literature pose difficulties in the calculation of scale and reference values, when nonlinear terms are involved in the model equations. Further, existing methods involve trial and error procedures in the scaling process. Here in this paper, a systematic approach for handling nonlinear terms is suggested, which results in appropriate scale and reference values that render the dimensionless variable variations to be of order one. Further, trial and error procedures are avoided through a new approach wherein a set of nonlinear algebraic equations are solved to identify the scale and reference values. The proposed scaling approach is common to any given model equations with fixed parameters. However, it is to be noted that the proposed procedure may not handle situations when model equations exhibit steady state multiplicity and have dynamic multi-mode regimes. The proposed scaling procedure is illustrated through various examples of different complexities. A 1D model of WGS reactor as a case study shows the effectiveness of the obtained scale and reference values in obtaining simplified model which represents the steady state and dynamic variations of the variables.

42 ENGINEERING↗
DOE OSTI2015

Two-photon absorption cross sections within equation-of-motion coupled-cluster formalism using resolution-of-the-identity and Cholesky decomposition representations: Theory, implementation, and benchmarks

The equation-of-motion coupled-cluster (EOM-CC) methods provide a robust description of electronically excited states and their properties. Here, we present a formalism for two-photon absorption (2PA) cross sections for the equation-of-motion for excitation energies CC with single and double substitutions (EOM-CC for electronically excited states with single and double substitutions) wave functions. Rather than the response theory formulation, we employ the expectation-value approach which is commonly used within EOM-CC, configuration interaction, and algebraic diagrammatic construction frameworks. In addition to canonical implementation, we also exploit resolution-of-the-identity (RI) and Cholesky decomposition (CD) for the electron-repulsion integrals to reduce memory requirements and to increase parallel efficiency. The new methods are benchmarked against the CCSD and CC3 response theories for several small molecules. We found that the expectation-value 2PA cross sections are within 5% from the quadratic response CCSD values. The RI and CD approximations lead to small errors relative to the canonical implementation (less than 4%) while affording computational savings. RI/CD successfully address the well-known issue of large basis set requirements for 2PA cross sections calculations. The capabilities of the new code are illustrated by calculations of the 2PA cross sections for model chromophores of the photoactive yellow and green fluorescent proteins.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Evaluation of the Index and Singular Points of Linear Differential-Algebraic Equations of Higher Order

We study linear systems of ordinary differential equations of higher order with an identically singular matrix at the higher derivative of the required vector-valued function in the domain of definition. We give definitions of the index and singular points for these systems, formulate the conditions of solvability, and deduce a formula for the general solution. The algorithms for finding the index and singular points are presented.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Two-Level Least Squares Methods in Krylov Subspaces

Two-level least squares acceleration approaches are applied to the Chebyshev acceleration method and the restarted conjugate residual method in solving systems of linear algebraic equations with sparse unsymmetric coefficient matrices arising from finite volume or finite element approximations of boundary-value problems on irregular grids. Application of the proposed idea to other iterative restarted processes also is considered. The efficiency of the algorithms suggested is investigated numerically on a set of model Dirichlet problems for the convection-diffusion equation.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Block Preconditioners for Stable Mixed Nodal and Edge finite element Representations of Incompressible Resistive MHD

The scalable iterative solution of strongly coupled three-dimensional incompressible resistive magnetohydrodynamics (MHD) equations is quite challenging because disparate time scales arise from the electromagnetics, the hydrodynamics, as well as the coupling between these systems. This study considers a mixed finite element discretization of a dual saddle point formulation of the incompressible resistive MHD equations using a stable nodal (Q2/Q1) discretization for the hydrodynamics and a stable edge-node discretization of a reduced form of the Maxwell equations. This paper introduces new approximate block factorization preconditioners for this system which reduce the system to approximate Schur complement systems that can be solved using algebraic multilevel methods. These preconditioners include a new augmentation-based approximation for the magnetic induction saddle point system as well as efficient approximations of the Schur complements that arise from the complex coupling between the Navier--Stokes equations and the Maxwell equations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Report on hypre performance on AMD GPUs

In this report, the performance of the algebraic multigrid solver used as a preconditioner for conjugate gradient is investigated on 2 nodes of Spock, an early access system at ORNL with 4 MI-100 GPUs and a 64-core Rome CPU per node. We compare GPU and CPU performance for three different diffusion problems using increasing problem sizes.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Threaded Operations on Sparse Matrices

We investigate the use of sparse matrices and OpenMP multi-threading on linear algebra operations involving them. Several sparse matrix data structures are presented. Implementation of the multi- threading primarily occurs in the level one and two BLAS functions used within the four algorithms investigated{the Power Method, Conjugate Gradient, Biconjugate Gradient, and Jacobi's Method. The bene ts of launching threads once per high level algorithm are explored.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

cuAlign: Scalable Network Alignment on GPU Accelerators

Given two graphs, the objective of network alignment is to find the best one-to-one mapping of vertices in one graph (??) to vertices in the other (??), such that the number of overlaps is maximized. We say that edges(??, ??) ???and(??', ??') ??? are overlapped if ?? is mapped to ??' and ?? is mapped to??'. Network alignment is an important optimization problem with several applications in bioinformatics, computer vision and ontology matching. Since it is an NP-hard problem, efficient heuristics and scalable implementations are necessary. In this work, we introduce a new framework that combines the concepts of intra-network proximity using vertex embedding,Belief Propagation (BP) and approximate weighted matching, and provides qualitative improvements up to22%over state-of-the-art approaches. We also provide scalable implementations on GPU accelerators, demonstrating up to19×speedup for Belief Propagation and 3× speedup for approximate weighted matching relative to previous multithreaded implementation. A combination of combinatorial and algebraic kernels within the network alignment algorithm poses significant hurdles for parallelization. Load imbalance and irregular DRAM traffic limit achievable performance on GPUs. Our novel approach identifies and exploits unique structural proper-ties of the BP-based algorithm and employs code fusion to reduce data movement between different steps of the algorithm. Using a diverse set of inputs, we demonstrate qualitative improvements of our algorithms, and performance gains of our GPU-accelerated implementation. We believe that our work will enable algorithmic improvements and practical applications of network alignment.

Xiang, Lizhi↗
DOE OSTI2016

SU-C-207A-01: A Novel Maximum Likelihood Method for High-Resolution Proton Radiography/proton CT

Purpose: Multiple Coulomb scattering is the largest contributor to blurring in proton imaging. Here we tested a maximum likelihood least squares estimator (MLLSE) to improve the spatial resolution of proton radiography (pRad) and proton computed tomography (pCT). Methods: The object is discretized into voxels and the average relative stopping power through voxel columns defined from the source to the detector pixels is optimized such that it maximizes the likelihood of the proton energy loss. The length spent by individual protons in each column is calculated through an optimized cubic spline estimate. pRad images were first produced using Geant4 simulations. An anthropomorphic head phantom and the Catphan line-pair module for 3-D spatial resolution were studied and resulting images were analyzed. Both parallel and conical beam have been investigated for simulated pRad acquisition. Then, experimental data of a pediatric head phantom (CIRS) were acquired using a recently completed experimental pCT scanner. Specific filters were applied on proton angle and energy loss data to remove proton histories that underwent nuclear interactions. The MTF10% (lp/mm) was used to evaluate and compare spatial resolution. Results: Numerical simulations showed improvement in the pRad spatial resolution for the parallel (2.75 to 6.71 lp/cm) and conical beam (3.08 to 5.83 lp/cm) reconstructed with the MLLSE compared to averaging detector pixel signals. For full tomographic reconstruction, the improved pRad were used as input into a simultaneous algebraic reconstruction algorithm. The Catphan pCT reconstruction based on the MLLSE-enhanced projection showed spatial resolution improvement for the parallel (2.83 to 5.86 lp/cm) and conical beam (3.03 to 5.15 lp/cm). The anthropomorphic head pCT displayed important contrast gains in high-gradient regions. Experimental results also demonstrated significant improvement in spatial resolution of the pediatric head radiography. Conclusion: The proposed MLLSE shows promising potential to increase the spatial resolution (up to 244%) in proton imaging.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2013

A combined DFT and restricted open-shell configuration interaction method including spin-orbit coupling: Application to transition metal L-edge X-ray absorption spectroscopy

A novel restricted-open-shell configuration interaction with singles (ROCIS) approach for the calculation of transition metal L-edge X-ray absorption spectra is introduced. In this method, one first calculates the ground state and a number of excited states of the non-relativistic Hamiltonian. By construction, the total spin is a good quantum number in each of these states. For a ground state with total spin S excited states with spin S Prime = S, S - 1, and S + 1 are constructed. Using Wigner-Eckart algebra, all magnetic sublevels with M{sub S}= S, Horizontal-Ellipsis , -S for each multiplet of spin S are obtained. The spin-orbit operator is represented by a mean-field approximation to the full Breit-Pauli spin-orbit operator and is diagonalized over this N-particle basis. This is equivalent to a quasi-degenerate treatment of the spin-orbit interaction to all orders. Importantly, the excitation space spans all of the molecular multiplets that arise from the atomic Russell-Saunders terms. Hence, the method represents a rigorous first-principles approach to the complicated low-symmetry molecular multiplet problem met in L-edge X-ray absorption spectroscopy. In order to gain computational efficiency, as well as additional accuracy, the excitation space is restricted to single excitations and the configuration interaction matrix is slightly parameterized in order to account for dynamic correlation effects in an average way. To this end, it is advantageous to employ Kohn-Sham rather than Hartree-Fock orbitals thus defining the density functional theory/ROCIS method. However, the method can also be used in an entirely non-empirical fashion. Only three global empirical parameters are introduced and have been determined here for future application of the method to any system containing any transition metal. The three parameters were carefully calibrated using the L-edge X-ray absorption spectroscopy spectra of a test set of coordination complexes containing first row transition metals. These parameters are universal and transferable. Hence, there are no adjustable parameters that are used to fit experimental X-ray absorption spectra. Thus, the new approach classifies as a predictive first-principles method rather than an analysis tool. A series of calculations on transition metal compounds containing Cu, Ti, Fe, and Ni in various oxidation and spin states is investigated and a detailed comparison to experimental data is reported. In most cases, the approach yields good to excellent agreement with experiment. In addition, the origin of the observed spectral features is discussed in terms of the electronic structure of the investigated compounds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗