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At least 811 records · Page 45

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DOE OSTI2016

Laplace-transformed atomic orbital-based Møller–Plesset perturbation theory for relativistic two-component Hamiltonians

We present a formulation of Laplace-transformed atomic orbital-based second-order Møller–Plesset perturbation theory (MP2) energies for two-component Hamiltonians in the Kramers-restricted formalism. This low-order scaling technique can be used to enable correlated relativistic calculations for large molecular systems. We show that the working equations to compute the relativistic MP2 energy differ by merely a change of algebra (quaternion instead of real) from their non-relativistic counterparts. With a proof-of-principle implementation we study the effect of the nuclear charge on the magnitude of half-transformed integrals and show that for light elements spin-free and spin-orbit MP2 energies are almost identical. Furthermore, we investigate the effect of separation of charge distributions on the Coulomb and exchange energy contributions, which show the same long-range decay with the inter-electronic/atomic distance as for non-relativistic MP2. A linearly scaling implementation is possible if the proper distance behavior is introduced to the quaternion Schwarz-type estimates as for non-relativistic MP2.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2020

Landau quantization of multilayer graphene on a Haldane sphere

Here, we consider the problem of multilayer graphene on a Haldane sphere and determine the Landau level spectrum for this family of systems. This serves as a generalization of the Landau quantization problem of ordinary nonrelativistic Haldane sphere and spherical graphene, or Dirac-like particles on a sphere. The Hamiltonian is diagonalized in a concise algebraic fashion exploiting two mutually commuting SU(2) algebras of the problem. Additionally, using exact wave functions we demonstrate computation of Haldane pseudopotentials in the second Landau level. These exact solutions add to the current toolkits of the numerical studies on fractional quantum Hall effects in systems of graphite multilayers.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2013

Ab initio many-body calculations of nucleon- 4 He scattering with three-nucleon forces

We extend the ab initio no-core shell model/resonating-group method to include three-nucleon (3N) interactions for the description of nucleon-nucleus collisions. We outline the formalism, give algebraic expressions for the 3N-force integration kernels, and discuss computational aspects of two alternative implementations. The extended theoretical framework is then applied to nucleon- 4 He elastic scattering using similarity-renormalization-group (SRG)-evolved nucleon-nucleon plus 3N potentials derived from chiral effective field theory. We analyze the convergence properties of the calculated phase shifts and explore their dependence upon the SRG evolution parameter. We include up to six excited states of the 4 He target and find significant effects from the inclusion of the chiral 3N force, e.g., it enhances the spin-orbit splitting between the 3/2 – and 1/2 – resonances and leads to an improved agreement with the phase shifts obtained from an accurate R-matrix analysis of the five-nucleon experimental data. As a result, we find remarkably good agreement with measured differential cross sections at various energies below the d+ 3 H threshold, while analyzing powers manifest larger deviations from experiment for certain energies and angles.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2025

RE-INTEGRATE EMT Simulation Software: Graph Convolutional Network for Sparse Matrix Pattern Detection

The increasing complexity of power networks, driven by proliferation of inverters, presents analytical challenges that simplified models often fail to capture, necessitating Electromagnetic Transient (EMT) simulations. EMT models are represented as discretized differential-algebraic equations (DAEs), forming a linear system Ax = b that is computationally intensive to solve. Due to inherent sparsity of adjacency matrix A, distinct patterns emerge that, when accurately identified, enable efficient solver selection to minimize computation time. However, identifying ideal pattern is complicated by numerous reordering algorithms and limited structural insights. To address this, we introduce a Graph Convolutional Network (GCN) model for classifying sparse matrix patterns common in power system analysis. The model, achieving 96% test accuracy, is validated using PV plant models of 125 MW capacities connected to New England 39-bus transmission system (TS), and further scaled to a 4,992-bus network with 384 PV plants, yielding 191, 616 × 191, 616 sized A matrix. For all cases, the GCN model accurately identifies the matrix’s intrinsic sparse pattern, demonstrating its potential to enhance solver performance in EMT analysis.

Hossain, Md Rifat [Florida International Universit↗

NASA NTRS1983

A unified mathematical theory of electrophoretic processes

A mathematical theory is presented which shows that each of the four classical electrophoretic modes (zone electrophoresis, moving boundary electrophoresis, isotachophoresis, and isoelectric focusing) is based on the same general principles and can collectively be described in terms of a single set of equations. This model can predict the evolution of the four electrophoretic modes as a function of time. The model system is one-dimensional, neglecting the effects of electroosmosis, temperature gradients, and any bulk flows of liquid. The model is based on equations which express the components' dissociation equilibria, the mass transport due to electromigration and diffusion, electroneutrality, and the conservation of mass and charge. The model consists of a system of coupled partial differential and nonlinear algebraic equations which can be solved numerically by use of a computer. The versatility of this model was verified using an example of a three-component system containing cacodylate, tris hydroxylmethylaminomethane, and histidine. Results show that this model not only correctly predicts the characteristic features of each electrophoretic mode, but also gives details of the concentration, pH, and conductivity profiles not easily amenable to direct experimental measurement.

Bier, M.↗

NASA NTRS1987

Direct simulation of a turbulent oscillating boundary layer

The turbulent boundary layer driven by a freestream velocity that varies sinusoidally in time around a zero mean is considered. The flow has a rich behavior including strong pressure gradients, inflection points, and reversal. A theory for the velocity and stress profiles at high Reynolds number is formulated. Well-resolved direct Navier-Stokes simulations are conducted over a narrow range of Reynolds numbers, and the results are compared with the theoretical predictions. The flow is also computed over a wide range of Reynolds numbers using a new algebraic turbulence model; the results are compared with the direct simulations and the theory.

Spalart, Philippe R.↗

NASA NTRS1987

Algorithmic phase diagrams

Algorithmic phase diagrams are a neat and compact representation of the results of comparing the execution time of several algorithms for the solution of the same problem. As an example, the recent results are shown of Gannon and Van Rosendale on the solution of multiple tridiagonal systems of equations in the form of such diagrams. The act of preparing these diagrams has revealed an unexpectedly complex relationship between the best algorithm and the number and size of the tridiagonal systems, which was not evident from the algebraic formulae in the original paper. Even so, for a particular computer, one diagram suffices to predict the best algorithm for all problems that are likely to be encountered the prediction being read directly from the diagram without complex calculation.

Hockney, Roger↗

NASA NTRS1987

Direct simulation of a turbulent oscillating boundary layer

Spalart, Philippe R.↗

NASA NTRS1989

An interpretation and solution of ill-conditioned linear equations

Data insufficiency, poorly conditioned matrices and singularities in equations occur regularly in complex optimization, correlation, and interdisciplinary model studies. This work concerns itself with two methods of obtaining certain physically realistic solutions to ill-conditioned or singular algebraic systems of linear equations arising from such studies. Two efficient computational solution procedures that generally lead to locally unique solutions are presented when there is insufficient data to completely define the model, or a least-squares error formulation of this system results in an ill-conditioned system of equations. If it is assumed that a reasonable estimate of the uncertain data is available in both cases cited above, then we shall show how to obtain realistic solutions efficiently, in spite of the insufficiency of independent data. The proposed methods of solution are more efficient than singular-value decomposition for dealing with such systems, since they do not require solutions for all the non-zero eigenvalues of the coefficient matrix.

Ojalvo, I. U.↗

NASA NTRS1989

A Simple Algebraic Grid Adaptation Scheme with Applications to Two- and Three-dimensional Flow Problems

An algebraic adaptive grid scheme based on the concept of arc equidistribution is presented. The scheme locally adjusts the grid density based on gradients of selected flow variables from either finite difference or finite volume calculations. A user-prescribed grid stretching can be specified such that control of the grid spacing can be maintained in areas of known flowfield behavior. For example, the grid can be clustered near a wall for boundary layer resolution and made coarse near the outer boundary of an external flow. A grid smoothing technique is incorporated into the adaptive grid routine, which is found to be more robust and efficient than the weight function filtering technique employed by other researchers. Since the present algebraic scheme requires no iteration or solution of differential equations, the computer time needed for grid adaptation is trivial, making the scheme useful for three-dimensional flow problems. Applications to two- and three-dimensional flow problems show that a considerable improvement in flowfield resolution can be achieved by using the proposed adaptive grid scheme. Although the scheme was developed with steady flow in mind, it is a good candidate for unsteady flow computations because of its efficiency.

Hsu, Andrew T.↗

NASA NTRS1990

Turbulence modeling for sharp-fin-induced shock wave/turbulent boundary-layer interactions

Solutions of the Reynolds averaged Navier-Stokes equations are presented and compared with a family of experimental results for the 3-D interaction of a sharp fin induced shock wave with a turbulent boundary layer. Several algebraic and two equation eddy viscosity turbulence models are employed. The computed results are compared with experimental surface pressure, skin friction, and yaw angle data as well as the overall size of the interaction. Although the major feature of the flow fields are correctly predicted, several discrepancies are noted. Namely, the maximum skin friction values are significantly underpredicted for the strongest interaction cases. These and other deficiencies are discussed.

Horstman, C. C.↗

NASA NTRS1991

A general multiblock Euler code for propulsion integration. Volume 1: Theory document

A general multiblock Euler solver was developed for the analysis of flow fields over geometrically complex configurations either in free air or in a wind tunnel. In this approach, the external space around a complex configuration was divided into a number of topologically simple blocks, so that surface-fitted grids and an efficient flow solution algorithm could be easily applied in each block. The computational grid in each block is generated using a combination of algebraic and elliptic methods. A grid generation/flow solver interface program was developed to facilitate the establishment of block-to-block relations and the boundary conditions for each block. The flow solver utilizes a finite volume formulation and an explicit time stepping scheme to solve the Euler equations. A multiblock version of the multigrid method was developed to accelerate the convergence of the calculations. The generality of the method was demonstrated through the analysis of two complex configurations at various flow conditions. Results were compared to available test data. Two accompanying volumes, user manuals for the preparation of multi-block grids (vol. 2) and for the Euler flow solver (vol. 3), provide information on input data format and program execution.

Chen, H. C.↗

NASA NTRS1990

Time-accurate Navier-Stokes computations of self-excited two-dimensional unsteady cavity flows

Time-accurate Navier Stokes computations were performed to study self-excited oscillatory shear layer behavior over a two-dimensional rectangular cavity and to gain insight into the vortex-acoustic coupling that sustains these oscillations. Results were obtained solving the full, unsteady compressible Navier-Stokes equations for Reynolds-averaged turbulent air flow past a cavity with L/d = 2. Conditions duplicated test conditions in experiments by Rossiter at Mach numbers varied from 0.6 to 1.2. The computational scheme was the USA 2D series code developed by Rockwell's Science Center with an algebraic turbulence model for the shear layer and recirculating region. Two physical conditions were simulated: an isolated cavity situated (1) in an infinite plane wall and (2) in an infinite channel with an opposing parallel wall. Computed results for (1) showed excellent agreement with Rossiter's measured amplitudes and frequencies. A tuned acoustic duct resonance effect was observed in (2), demonstrating a controlled change in the acoustic feedback mechanism and resultant amplification in computed oscillations.

Dougherty, N. Sam↗

NASA NTRS1982

Computation of incompressible, three-dimensional turbulent boundary layers and comparison with experiment

Incompressible three dimensional, turbulent boundary layer (3DTBL) experiments were simulated numerically by integrating the boundary layer equations together with an algebraic eddy viscosity turbulence model. For the flow treated, the downstream portion, where the crossflow was large, was not predicted with the present computational method; the flow was significantly influenced by elliptic flow field effects. Departures from the boundary layer concept are indicated. Calculations agreed reasonably well with the mean flow development up to separation. In one experiment the normal pressure gradients were found to be neligible in regions with large skewing and allowed testing turbulence models using the boundary layer equations. The simulation of this flow compared favorably with the experimental data throughout the flow field and suggested the applicability of algebraic eddy viscosity models for 3DTBLs.

Mueller, U. R.↗

DOE OSTI2024

Iterative methods in GPU-resident linear solvers for nonlinear constrained optimization

Linear solvers are major computational bottlenecks in a wide range of decision support and optimization computations. The challenges become even more pronounced on heterogeneous hardware, where traditional sparse numerical linear algebra methods are often inefficient. For example, methods for solving ill-conditioned linear systems have relied on conditional branching, which degrades performance on hardware accelerators such as graphical processing units (GPUs). To improve the efficiency of solving ill-conditioned systems, our computational strategy separates computations that are efficient on GPUs from those that need to run on traditional central processing units (CPUs). Our strategy maximizes the reuse of expensive CPU computations. Iterative methods, which thus far have not been broadly used for ill-conditioned linear systems, play an important role in our approach. In particular, we extend ideas from Arioli et al., (2007) to implement iterative refinement using inexact LU factors and flexible generalized minimal residual (FGMRES), with the aim of efficient performance on GPUs. In conclusion, we focus on solutions that are effective within broader application contexts, and discuss how early performance tests could be improved to be more predictive of the performance in a realistic environment.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1994

Boundary element analysis on vector and parallel computers

Boundary element analysis (BEA) can be characterized as a numerical technique that generally shifts the computational burden in the analysis toward numerical integration and the solution of nonsymmetric and either dense or blocked sparse systems of algebraic equations. Researchers have explored the concept that the fundamental characteristics of BEA can be exploited to generate effective implementations on vector and parallel computers. In this paper, the results of some of these investigations are discussed. The performance of overall algorithms for BEA on vector supercomputers, massively data parallel single instruction multiple data (SIMD), and relatively fine grained distributed memory multiple instruction multiple data (MIMD) computer systems is described. Some general trends and conclusions are discussed, along with indications of future developments that may prove fruitful in this regard.

Kane, J. H.↗

NASA NTRS1981

Two-boundary grid generation for the solution of the three dimensional compressible Navier-Stokes equations

A grid generation technique called the two boundary technique is developed and applied for the solution of the three dimensional Navier-Stokes equations. The Navier-Stokes equations are transformed from a cartesian coordinate system to a computational coordinate system, and the grid generation technique provides the Jacobian matrix describing the transformation. The two boundary technique is based on algebraically defining two distinct boundaries of a flow domain and the distribution of the grid is achieved by applying functions to the uniform computational grid which redistribute the computational independent variables and consequently concentrate or disperse the grid points in the physical domain. The Navier-Stokes equations are solved using a MacCormack time-split technique. Grids and supersonic laminar flow solutions are obtained for a family of three dimensional corners and two spike-nosed bodies.

Smith, R. E.↗

DOE OSTI2015

ASCR Workshop on Quantum Computing for Science

This report details the findings of the DOE ASCR Workshop on Quantum Computing for Science that was organized to assess the viability of quantum computing technologies to meet the computational requirements of the DOE’s science and energy mission, and to identify the potential impact of quantum technologies. The workshop was held on February 17-18, 2015, in Bethesda, MD, to solicit input from members of the quantum computing community. The workshop considered models of quantum computation and programming environments, physical science applications relevant to DOE's science mission as well as quantum simulation, and applied mathematics topics including potential quantum algorithms for linear algebra, graph theory, and machine learning. This report summarizes these perspectives into an outlook on the opportunities for quantum computing to impact problems relevant to the DOE’s mission as well as the additional research required to bring quantum computing to the point where it can have such impact.

97 MATHEMATICS AND COMPUTING↗