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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 1,081 records · Page 60
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Excitonic couplings between molecular crystal pairs by a multistate approximation

In this paper, we present a diabatization scheme to compute the excitonic couplings between an arbitrary number of states in molecular pairs. The method is based on an algebraic procedure to find the diabatic states with a desired property as close as possible to that of some reference states. In common with other diabatization schemes, this method captures the physics of the important short-range contributions (exchange, overlap, and charge-transfer mediated terms) but it becomes particularly suitable in presence of more than two states of interest. The method is formulated to be usable with any level of electronic structure calculations and to diabatize different types of states by selecting different molecular properties. These features make the diabatization scheme presented here especially appropriate in the context of organic crystals, where several excitons localized on the same molecular pair may be found close in energy. In this paper, the method is validated on the tetracene crystal dimer, a well characterized case where the charge transfer (CT) states are closer in energy to the Frenkel excitons (FE). The test system was studied as a function of an external electric field (to explore the effect of changing the relative energy of the CT excited state) and as a function of different intermolecular distances (to probe the strength of the coupling between FE and CT states). Additionally, we illustrate how the approximation can be used to include the environment polarization effect.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Kokkos Kernels v. 0.9

Linear Algebra Kernels and Graph Kernels are foundational technologies for scientific simulations. These foundational kernels need to run on several computer platforms that are popular for scientific simulations. KokkosKernels provides an implementation of different kernels that is portable to different architectures.

ECP↗
DOE OSTI2024

Evolution of the SLATE linear algebra library

SLATE (Software for Linear Algebra Targeting Exascale) is a distributed, dense linear algebra library targeting both CPU-only and GPU-accelerated systems, developed over the course of the Exascale Computing Project (ECP). While it began with several documents setting out its initial design, significant design changes occurred throughout its development. In some cases, these were anticipated: an early version used a simple consistency flag that was later replaced with a full-featured consistency protocol. In other cases, performance limitations and software and hardware changes prompted a redesign. Sequential communication tasks were parallelized; host-to-host MPI calls were replaced with GPU device-to-device MPI calls; more advanced algorithms such as Communication Avoiding LU and the Random Butterfly Transform (RBT) were introduced. Early choices that turned out to be cumbersome, error prone, or inflexible have been replaced with simpler, more intuitive, or more flexible designs. Applications have been a driving force, prompting a lighter weight queue class, nonuniform tile sizes, and more flexible MPI process grids. Of paramount importance has been building a portable library that works across several different GPU architectures – AMD, Intel, and NVIDIA – while keeping a clean and maintainable codebase. Here we explore the evolving design choices and their effects, both in terms of performance and software sustainability.

Gates, Mark↗
NASA NTRS1992

Recursive formulation of operational space control

A recently developed spatial operator algebra approach to modeling and analysis of multibody robotic systems is used to develop O(n) recursive algorithms that compute the operational space mass matrix and the operational space coriolis/centrifugal and gravity terms of an n-link serial manipulator. These algorithms enable an O(n) recursive implementation of operational space control.

Kreutz-Delgado, K.↗
NASA NTRS1991

Automated ILA design for synchronous sequential circuits

An iterative logic array (ILA) architecture for synchronous sequential circuits is presented. This technique utilizes linear algebra to produce the design equations. The ILA realization of synchronous sequential logic can be fully automated with a computer program. A programmable design procedure is proposed to fullfill the design task and layout generation. A software algorithm in the C language has been developed and tested to generate 1 micron CMOS layouts using the Hewlett-Packard FUNGEN module generator shell.

Liu, M. N.↗
NASA NTRS1997

Adaptive Meshing Techniques for Viscous Flow Calculations on Mixed Element Unstructured Meshes

An adaptive refinement strategy based on hierarchical element subdivision is formulated and implemented for meshes containing arbitrary mixtures of tetrahendra, hexahendra, prisms and pyramids. Special attention is given to keeping memory overheads as low as possible. This procedure is coupled with an algebraic multigrid flow solver which operates on mixed-element meshes. Inviscid flows as well as viscous flows are computed an adaptively refined tetrahedral, hexahedral, and hybrid meshes. The efficiency of the method is demonstrated by generating an adapted hexahedral mesh containing 3 million vertices on a relatively inexpensive workstation.

Mavriplis, D. J.↗
NASA NTRS1998

Variable Complexity Structural Optimization of Shells

Structural designers today face both opportunities and challenges in a vast array of available analysis and optimization programs. Some programs such as NASTRAN, are very general, permitting the designer to model any structure, to any degree of accuracy, but often at a higher computational cost. Additionally, such general procedures often do not allow easy implementation of all constraints of interest to the designer. Other programs, based on algebraic expressions used by designers one generation ago, have limited applicability for general structures with modem materials. However, when applicable, they provide easy understanding of design decisions trade-off. Finally, designers can also use specialized programs suitable for designing efficiently a subset of structural problems. For example, PASCO and PANDA2 are panel design codes, which calculate response and estimate failure much more efficiently than general-purpose codes, but are narrowly applicable in terms of geometry and loading. Therefore, the problem of optimizing structures based on simultaneous use of several models and computer programs is a subject of considerable interest. The problem of using several levels of models in optimization has been dubbed variable complexity modeling. Work under NASA grant NAG1-1808 has been concerned with the development of variable complexity modeling strategies with special emphasis on response surface techniques. In addition several modeling issues for the design of shells of revolution were studied.

Haftka, Raphael T.↗
NASA NTRS1999

Variable Complexity Structural Optimization of Shells

Structural designers today face both opportunities and challenges in a vast array of available analysis and optimization programs. Some programs such as NASTRAN, are very general, permitting the designer to model any structure, to any degree of accuracy, but often at a higher computational cost. Additionally, such general procedures often do not allow easy implementation of all constraints of interest to the designer. Other programs, based on algebraic expressions used by designers one generation ago, have limited applicability for general structures with modem materials. However, when applicable, they provide easy understanding of design decisions trade-off. Finally, designers can also use specialized programs suitable for designing efficiently a subset of structural problems. For example, PASCO and PANDA2 are panel design codes, which calculate response and estimate failure much more efficiently than general-purpose codes, but are narrowly applicable in terms of geometry and loading. Therefore, the problem of optimizing structures based on simultaneous use of several models and computer programs is a subject of considerable interest. The problem of using several levels of models in optimization has been dubbed variable complexity modeling. Work under NASA grant NAG1-2110 has been concerned with the development of variable complexity modeling strategies with special emphasis on response surface techniques. In addition, several modeling issues for the design of shells of revolution were studied.

Haftka, Raphael T.↗
NASA NTRS1993

Large-scale computation of incompressible viscous flow by least-squares finite element method

The least-squares finite element method (LSFEM) based on the velocity-pressure-vorticity formulation is applied to large-scale/three-dimensional steady incompressible Navier-Stokes problems. This method can accommodate equal-order interpolations and results in symmetric, positive definite algebraic system which can be solved effectively by simple iterative methods. The first-order velocity-Bernoulli function-vorticity formulation for incompressible viscous flows is also tested. For three-dimensional cases, an additional compatibility equation, i.e., the divergence of the vorticity vector should be zero, is included to make the first-order system elliptic. The simple substitution of the Newton's method is employed to linearize the partial differential equations, the LSFEM is used to obtain discretized equations, and the system of algebraic equations is solved using the Jacobi preconditioned conjugate gradient method which avoids formation of either element or global matrices (matrix-free) to achieve high efficiency. To show the validity of this scheme for large-scale computation, we give numerical results for 2D driven cavity problem at Re = 10000 with 408 x 400 bilinear elements. The flow in a 3D cavity is calculated at Re = 100, 400, and 1,000 with 50 x 50 x 50 trilinear elements. The Taylor-Goertler-like vortices are observed for Re = 1,000.

Jiang, Bo-Nan↗
DOE OSTI2019

Exploring redshift-space distortions in large-scale structure

We explore and compare different ways large-scale structure observables in redshift-space and real space can be connected. These include direct computation in Lagrangian space, moment expansions and two formulations of the streaming model. Here we derive for the first time a Fourier space version of the streaming model, which yields an algebraic relation between the real- and redshift-space power spectra which can be compared to earlier, phenomenological models. By considering the redshift-space 2-point function in both configuration and Fourier space, we show how to generalize the Gaussian streaming model to higher orders in a systematic and computationally tractable way. We present a closed-form solution to the Zeldovich power spectrum in redshift space and use this as a framework for exploring convergence properties of different expansion approaches. While we use the Zeldovich approximation to illustrate these results, much of the formalism and many of the relations we derive hold beyond perturbation theory, and could be used with ingredients measured from N-body simulations or in other areas requiring decomposition of Cartesian tensors times plane waves. Lastly, we finish with a discussion of the redshift-space bispectrum, bias and stochasticity and terms in Lagrangian perturbation theory up to 1-loop order.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Lagrangian conditional statistics and flow topology in edge plasma turbulence

Lagrangian statistics and particle transport in edge plasma turbulence are investigated using the Hasegawa–Wakatani model and its modified version. The latter shows the emergence of pronounced zonal flows. Different values of the adiabaticity parameter are considered. The main goal is to characterize the role of coherent structures, i.e., vortices and zonal flows, and their impact on the Lagrangian statistics of particles. Computationally intensive long time simulations following ensembles of test particles over hundreds of eddy turnover times are considered in statistically stationary turbulent flows. The flow topology is characterized using the Lagrangian Okubo–Weiss criterion in order to split the flow into topologically different domains. In elliptic and hyperbolic regions, the probability density functions (PDFs) of the residence time have self-similar algebraic decaying tails. However, in the intermediate regions, the PDFs exhibit exponentially decaying tails. Topologically conditioned PDFs of the Lagrangian velocity, and acceleration and density fluctuations are likewise computed. The differences between the classical Hasegawa–Wakatani system and its modified version are assessed, and the role of zonal flows is highlighted. Here, the density flux spectrum, which characterizes the contributions of different length scales, is studied, and its inertial scaling is found to be in agreement with predictions based on dimensional arguments. Analyzing the angular change of particle tracers at different time scales, corresponding to coarse grained curvature, completes the study, and these multiscale geometric statistics quantify the directional properties of the particle motion in different flow regimes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Benchmarking near-term quantum devices with the variational quantum eigensolver and the Lipkin-Meshkov-Glick model

The variational quantum eigensolver is a promising algorithm for noisy intermediate scale quantum (NISQ) computation. Verification and validation of NISQ algorithms' performance on NISQ devices is an important task. Here, we consider the exactly diagonalizable Lipkin-Meshkov-Glick (LMG) model as a candidate for benchmarking NISQ computers. We use the Bethe Ansatz to construct eigenstates of the trigonometric LMG model using quantum circuits inspired by the LMG's underlying algebraic structure. We construct circuits with depth $\mathcal{O}$(N) and $\mathcal{O}$(log 2 N) that can prepare any trigonometric LMG eigenstate of N particles. The number of gates required for both circuits is $\mathcal{O}$(N). The energies of the eigenstates can then be measured and compared to the exactly known answers.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1993

Selected computations of transonic cavity flows

An efficient diagonal scheme implemented in an overset mesh framework has permitted the analysis of geometrically complex cavity flows via the Reynolds averaged Navier-Stokes equations. Use of rapid hyperbolic and algebraic grid methods has allowed simple specification of critical turbulent regions with an algebraic turbulence model. Comparisons between numerical and experimental results are made in two dimensions for the following problems: a backward-facing step; a resonating cavity; and two quieted cavity configurations. In three-dimensions the flow about three early concepts of the stratospheric Observatory For Infrared Astronomy (SOFIA) are compared to wind-tunnel data. Shedding frequencies of resolved shear layer structures are compared against experiment for the quieted cavities. The results demonstrate the progress of computational assessment of configuration safety and performance.

Atwood, Christopher A.↗
DOE OSTI2016

Sanibel Symposium in the Petascale-Exascale Computational Era

The 56 th Sanibel Symposium was held February 14-19 2016 at the King and Prince Hotel, St. Simons Island, GA. It successfully brought quantum chemists and chemical and condensed matter physicists together in presentations, posters, and informal discussions bridging those two communities. The Symposium has had a significant role in preparing generations of quantum theorists. As computational potency and algorithmic sophistication have grown, the Symposium has evolved to emphasize more heavily computationally oriented method development in chemistry and materials physics, including nanoscience, complex molecular phenomena, and even bio-molecular methods and problems. Given this context, the 56 th Sanibel meeting systematically and deliberately had sessions focused on exascale computation. A selection of outstanding theoretical problems that need serious attention was included. Five invited sessions, two contributed sessions (hot topics), and a poster session were organized with the exascale theme. This was a historic milestone in the evolution of the Symposia. Just as years ago linear algebra, perturbation theory, density matrices, and band-structure methods dominated early Sanibel Symposia, the exascale sessions of the 56 th meeting contributed a transformative influence to add structure and strength to the computational physical science community in an unprecedented way. A copy of the full program of the 56 th Symposium is attached. The exascale sessions were Linear Scaling, Non-Adabatic Dynamics, Interpretive Theory and Models, Computation, Software, and Algorithms, and Quantum Monte Carlo. The Symposium Proceedings will be published in Molecular Physics (2017). Note that the Sanibel proceedings from 2015 and 2014 were published as Molecular Physics vol. 114, issue 3-4 (2016) and vol. 113, issue 3-4 (2015) respectively.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Symmetry reduction of tensor networks in many-body theory: I. Automated symbolic evaluation of SU(2) algebra

Abstract The ongoing progress in (nuclear) many-body theory is accompanied by an ever-rising increase in complexity of the underlying formalisms used to solve the stationary Schrödinger equation. The associated working equations at play in state-of-the-art ab initio nuclear many-body methods can be analytically reduced with respect to angular-momentum, i.e. SU (2), quantum numbers whenever they are effectively employed in a symmetry-restricted context. The corresponding procedure constitutes a tedious and error-prone but yet an integral part of the implementation of those many-body frameworks. Indeed, this symmetry reduction is a key step to advance modern simulations to higher accuracy since the use of symmetry-adapted tensors can decrease the computational complexity by orders of magnitude. While attempts have been made in the past to automate the (anti-) commutation rules linked to Fermionic and Bosonic algebras at play in the derivation of the working equations, there is no systematic account to achieve the same goal for their symmetry reduction. In this work, the first version of an automated tool performing graph-theory-based angular-momentum reduction is presented. Taking the symmetry-unrestricted expressions of a generic tensor network as an input, the code provides their angular-momentum-reduced form in an error-safe way in a matter of seconds. Several state-of-the-art many-body methods serve as examples to demonstrate the generality of the approach and to highlight the potential impact on the many-body community.

Tichai, A.↗
NASA NTRS2002

Human motion planning based on recursive dynamics and optimal control techniques

This paper presents an efficient optimal control and recursive dynamics-based computer animation system for simulating and controlling the motion of articulated figures. A quasi-Newton nonlinear programming technique (super-linear convergence) is implemented to solve minimum torque-based human motion-planning problems. The explicit analytical gradients needed in the dynamics are derived using a matrix exponential formulation and Lie algebra. Cubic spline functions are used to make the search space for an optimal solution finite. Based on our formulations, our method is well conditioned and robust, in addition to being computationally efficient. To better illustrate the efficiency of our method, we present results of natural looking and physically correct human motions for a variety of human motion tasks involving open and closed loop kinematic chains.

Non-NASA Center↗