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At least 19 records

Haydock’s recursive solution of self-adjoint problems. Discrete spectrum

Haydock’s recursive solution is shown to underline a number of different concepts such as (i) quasi-exactly solvable models, (ii) exactly solvable models, (iii) three-term recurrence solutions based on Schweber’s quantization criterion in Hilbert spaces of entire analytic functions, and (iv) a discrete quantum mechanics of Odake and Sasaki. A recurrent theme of Haydock’s recursive solution is that the spectral properties of any self-adjoint problem can be mapped onto a corresponding sequence of polynomials (p{sub n}(E)) in energy variable E. The polynomials (p{sub n}(E)) are orthonormal with respect to the density of states n{sub 0}(E) and energy eigenstate |E〉 is the generating function of (p{sub n}(E)). The generality of Haydock’s recursive solution enables one to see the different concepts from a unified perspective and mutually benefiting from each other. Some results obtained within the particular framework of any of (i) to (iv) may have much broader significance.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

A Posteriori Error Analysis of Two-Stage Computation Methods with Application to Efficient Discretization and the Parareal Algorithm

We consider numerical methods for initial value problems that employ a two stage approach consisting of solution on a relatively coarse discretization followed by solution on a relatively fine discretization. Examples include adaptive error control, parallel-in-time solution schemes, and efficient solution of adjoint problems for computing a posteriori error estimates. We describe a general formulation of two stage computations then perform a general a posteriori error analysis based on computable residuals and solution of an adjoint problem. The analysis accommodates various variations in the two stage computation and in formulation of the adjoint problems. We apply the analysis to compute “dual-weighted” a posteriori error estimates, to develop novel algorithms for efficient solution that take into account cancellation of error, and to the Parareal Algorithm. We test the various results using several numerical examples.

97 MATHEMATICS AND COMPUTING↗

A physics-constrained deep learning treatment of runaway electron dynamics

An adjoint formulation leveraging a physics-informed neural network (PINN) is employed to advance the density moment of a runaway electron (RE) distribution forward in time. A distinguishing feature of this approach is that once the adjoint problem is solved, its solution can be used to project the RE density forward in time for an arbitrary initial momentum space distribution of REs. Furthermore, by employing a PINN, a parametric solution to the adjoint problem can be learned. Thus, once trained, this adjoint-deep learning framework is able to efficiently project the RE density forward in time across various plasma conditions while still including a fully kinetic description of RE dynamics. As an example application, the temporal evolution of the density of primary electrons is studied, with particular emphasis on evaluating the decay of a RE population when below threshold. Predictions from the adjoint-deep learning framework are found to be in good agreement with a traditional relativistic electron Fokker–Planck solver, for several distinct initial conditions, and across an array of physics parameters. Once trained, the PINN thus provides a means of generating RE density time histories with exceptionally low online execution time.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Adjoint Sensitivity Analysis of Orbital Mechanics: Application to Computations of Observables' Partials with Respect to Harmonics of the Planetary Gravity Fields

An approach is presented to the inversion of gravity fields based on evaluation of partials of observables with respect to gravity harmonics using the solution of adjoint problem of orbital dynamics of the spacecraft. Corresponding adjoint operator is derived directly from the linear operator of the linearized forward problem of orbital dynamics. The resulting adjoint problem is similar to the forward problem and can be solved by the same methods. For given highest degree N of gravity harmonics desired, this method involves integration of N adjoint solutions as compared to integration of N2 partials of the forward solution with respect to gravity harmonics in the conventional approach. Thus, for higher resolution gravity models, this approach becomes increasingly more effective in terms of computer resources as compared to the approach based on the solution of the forward problem of orbital dynamics.

gravity fields↗

Parameter estimation in a thermoelastic composite problem via adjoint formulation and model reduction

Advances in nondestructive material characterization are providing a wealth of information that could be exploited to gain insight into general aspects of material performance and, in particular, discover relationships between microstructure and thermo-mechanical properties in polycrystalline and other complex composite materials. Here, in order to facilitate the integration of such measurements into existing models, as well as inform new physics-based predictions, we developed a C++/MPI computational framework for sensitivity analysis and parameter estimation. The framework utilizes a micro-mechanical modeling based on fast Fourier transforms, direct and adjoint formulations, and Markov chain Monte Carlo sampling techniques. We illustrate the characteristics of this framework and demonstrate its utility by computing the residual stresses arising from thermal expansion of an elastic composite and using data from simulated experiments. Lastly, we show that the availability of nondestructive 3-D measurements is crucial to reduce the uncertainty in predictions, emphasizing the importance of an integrated experimental/modeling/data analysis approach for improved material characterization and design.

36 MATERIALS SCIENCE↗

Adjoint-Based Inversion of Geodetic Data for Sources of Deformation and Strain

An adjoint-based formulation leads to a particularly efficient approach for inverting geodetic measurements for the source of the deformation. Specifically, the quantities necessary to iteratively improve the fit to the observations can be computed with just three forward calculations, one to obtain the current residuals, another to solve the adjoint problem, and a third to compute the step length. An inversion algorithm utilizing the adjoint-based gradient is applied to a set of Interferometric Synthetic Aperture Radar (InSAR) data gathered between 2016 and 2018 over the Tulare Basin in California's Central Valley. Because the measured deformation is due to groundwater withdrawal, a penalty function is included in the inversion to avoid placing aquifer volume change in locations that are far from any documented wells. The solution of the inverse problem provides estimates of aquifer compaction that provide a match to the observed range changes while honoring the well data. The solution indicates an average aquifer volume loss of 2.17 km 3 /year over the two year period from January 2016 to January 2018, encompassing one drought year (2016) and one wet year (2017). Finally, this magnitude of lost volume is compatible with the 3.1 km 3 /year decrease in water volume for the entire Central Valley, estimated from GRACE satellite gravity data.

58 GEOSCIENCES↗

Technique for Calculating Solution Derivatives With Respect to Geometry Parameters in a CFD Code

A solution has been developed to the challenges of computation of derivatives with respect to geometry, which is not straightforward because these are not typically direct inputs to the computational fluid dynamics (CFD) solver. To overcome these issues, a procedure has been devised that can be used without having access to the mesh generator, while still being applicable to all types of meshes. The basic approach is inspired by the mesh motion algorithms used to deform the interior mesh nodes in a smooth manner when the surface nodes, for example, are in a fluid structure interaction problem. The general idea is to model the mesh edges and nodes as constituting a spring-mass system. Changes to boundary node locations are propagated to interior nodes by allowing them to assume their new equilibrium positions, for instance, one where the forces on each node are in balance. The main advantage of the technique is that it is independent of the volumetric mesh generator, and can be applied to structured, unstructured, single- and multi-block meshes. It essentially reduces the problem down to defining the surface mesh node derivatives with respect to the geometry parameters of interest. For analytical geometries, this is quite straightforward. In the more general case, one would need to be able to interrogate the underlying parametric CAD (computer aided design) model and to evaluate the derivatives either analytically, or by a finite difference technique. Because the technique is based on a partial differential equation (PDE), it is applicable not only to forward mode problems (where derivatives of all the output quantities are computed with respect to a single input), but it could also be extended to the adjoint problem, either by using an analytical adjoint of the PDE or a discrete analog.

Mathur, Sanjay↗

Multigrid methods for bifurcation problems: The self adjoint case

This paper deals with multigrid methods for computational problems that arise in the theory of bifurcation and is restricted to the self adjoint case. The basic problem is to solve for arcs of solutions, a task that is done successfully with an arc length continuation method. Other important issues are, for example, detecting and locating singular points as part of the continuation process, switching branches at bifurcation points, etc. Multigrid methods have been applied to continuation problems. These methods work well at regular points and at limit points, while they may encounter difficulties in the vicinity of bifurcation points. A new continuation method that is very efficient also near bifurcation points is presented here. The other issues mentioned above are also treated very efficiently with appropriate multigrid algorithms. For example, it is shown that limit points and bifurcation points can be solved for directly by a multigrid algorithm. Moreover, the algorithms presented here solve the corresponding problems in just a few work units (about 10 or less), where a work unit is the work involved in one local relaxation on the finest grid.

Taasan, Shlomo↗

Mixed finite element formulation applied to shape optimization

The development presented introduces a general form of mixed formulation for the optimal shape design problem. The associated optimality conditions are easily obtained without resorting to highly elaborate mathematical developments. Also, the physical significance of the adjoint problem is clearly defined with this formulation.

Rodrigues, Helder↗

A scalable matrix-free spectral element approach for unsteady PDE constrained optimization using PETSc/TAO

In this work, we provide a new approach for the efficient matrix-free application of the transpose of the Jacobian for the spectral element method for the adjoint-based solution of partial differential equation (PDE) constrained optimization. This results in optimizations of nonlinear PDEs using explicit integrators where the integration of the adjoint problem is not more expensive than the forward simulation. Solving PDE constrained optimization problems entails combining expertise from multiple areas, including simulation, computation of derivatives, and optimization. The Portable, Extensible Toolkit for Scientific computation (PETSc) together with its companion package, the Toolkit for Advanced Optimization (TAO), is an integrated numerical software library that contains an algorithmic/software stack for solving linear systems, nonlinear systems, ordinary differential equations, differential algebraic equations, and large-scale optimization problems and, as such, is an ideal tool for performing PDE-constrained optimization. This paper describes an efficient approach in which the software stack provided by PETSc/TAO can be used for large-scale nonlinear time-dependent problems. Time integration can involve a range of high-order methods, both implicit and explicit. The PDE-constrained optimization algorithm used is gradient-based and seamlessly integrated with the simulation of the physical problem.

97 MATHEMATICS AND COMPUTING↗

Normal-mode-based analysis of electron plasma waves with second-order Hermitian formalism

The classic problem of the dynamic evolution of Langmuir electron waves in a collisionless plasma and their Landau damping is cast as a second-order, self-adjoint problem with a continuum spectrum of real and positive squared frequencies. The corresponding complete basis of singular normal modes is obtained, along with their orthogonality relation. This yields easily the general expression of the time-reversal-invariant solution for any initial-value problem. An example is given for a specific initial condition that illustrates the Landau damping of the macroscopic moments of the perturbation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Normal-mode-based analysis of electron plasma waves with second-order Hermitian formalism

The classic problem of the dynamic evolution and Landau damping of linear Langmuir electron waves in a collisionless plasma with Maxwellian background is cast as a second-order, self-adjoint problem with a continuum spectrum of real and positive squared frequencies. The corresponding complete basis of singular normal modes is obtained, along with their orthogonality relation. This yields easily the general expression of the time-reversal-invariant solution for any initial-value problem. Examples are then given for specific initial conditions that illustrate different behaviors of the Landau-damped macroscopic moments of the perturbations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

A fast algorithm for parabolic PDE-based inverse problems based on Laplace transforms and flexible Krylov solvers

We consider the problem of estimating parameters in large-scale weakly nonlinear inverse problems for which the underlying governing equations is a linear, time-dependent, parabolic partial differential equation. A major challenge in solving these inverse problems using Newton-type methods is the computational cost associated with solving the forward problem and with repeated construction of the Jacobian, which represents the sensitivity of the measurements to the unknown parameters. Forming the Jacobian can be prohibitively expensive because it requires repeated solutions of the forward and adjoint time-dependent parabolic partial differential equations corresponding to multiple sources and receivers. We propose an efficient method based on a Laplace transform-based exponential time integrator combined with a flexible Krylov subspace approach to solve the resulting shifted systems of equations efficiently. Our proposed solver speeds up the computation of the forward and adjoint problems, thus yielding significant speedup in total inversion time. We consider an application from Transient Hydraulic Tomography (THT), which is an imaging technique to estimate hydraulic parameters related to the subsurface from pressure measurements obtained by a series of pumping tests. The algorithms discussed are applied to a synthetic example taken from THT to demonstrate the resulting computational gains of this proposed method.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Optimum design of ninety degree bends

An algorithm for the optimum design of an internal flow component to obtain the maximum pressure rise is presented. Maximum pressure rise in a duct with simultaneous turning and diffusion is shown to be related to the control of flow separation on the passage walls. Such a flow is usually associated with downstream conditions that are desirable in turbomachinery and propulsion applications to ensure low loss and stable performance. The algorithm requires the solution of an 'adjoint' problem in addition to the 'direct' equations governing the flow in a body, which in the present analysis are assumed to be the laminar Navier-Stokes equations. The theoretical framework and computational algorithms presented in this study are for the steady Navier-Stokes equations. A procedure is developed for the numerical solution of the adjoint equations. This procedure is coupled with a direct solver in a design iteration loop, that provides a new shape with a higher pressure rise. This procedure is first validated for the design of optimum plane diffusers in two-dimensional flow. The direct Navier-Stokes and the 'adjoint' equations are solved using a finite volume formulation for spatial discretization in an artificial compressibility framework. A simplified version of the above approach is then utilized to design ninety degree diffusing bends. Calculations were carried out for a mean radius ratio at inlet of 2.5 and Reynolds numbers varying from 100 to 500. While at this stage laminar flows is assumed, it is shown that a similar approach can be conceived for turbulent flows.

Modi, Vijay↗

Stabilized FE simulation of prototype thermal-hydraulics problems with integrated adjoint-based capabilities

A critical aspect of applying modern computational solution methods to complex multiphysics systems of relevance to nuclear reactor modeling, is the assessment of the predictive capability of specific proposed mathematical models. In this respect the understanding of numerical error, the sensitivity of the solution to parameters associated with input data, boundary condition uncertainty, and mathematical models is critical. Additionally, the ability to evaluate and or approximate the model efficiently, to allow development of a reasonable level of statistical diagnostics of the mathematical model and the physical system, is of central importance. In this study we report on initial efforts to apply integrated adjoint-based computational analysis and automatic differentiation tools to begin to address these issues. The study is carried out in the context of a Reynolds averaged Navier–Stokes approximation to turbulent fluid flow and heat transfer using a particular spatial discretization based on implicit fully-coupled stabilized FE methods. Initial results are presented that show the promise of these computational techniques in the context of nuclear reactor relevant prototype thermal-hydraulics problems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Reduced-order modeling of neutron transport separated in energy by Minimax Proper Generalized Decomposition

In this article, we demonstrate a Petrov-Galerkin Proper Generalized Decomposition (PGD) known as Minimax PGD for modeling neutron transport separated in energy. To compare the Minimax with the classical Galerkin PGD, we assess both on a model problem of UO{sub 2} or Mixed Oxide (MOX) fuel pins in an infinite lattice with 3 industry-standard energy meshes. We find the Minimax PGD achieves a superior decomposition to Galerkin PGD, both with and without update of the energy modes. This suggests Minimax PGD may be more computationally efficient, provided this reduction in modes (to achieve a given accuracy) outweighs the cost of solving the necessary adjoint problems. In either case, we note that PGD offers an a priori Reduced-Order Model (ROM) which may be dramatically cheaper to solve than the full-order model, especially in problems with fine to ultrafine energy meshes. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗