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Register a new userParameterization of non-linear manifolds
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C. W. Gear
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In this report we consider the parameterization of low-dimensional manifolds that are specified (approximately) by a set of points very close to the manifold in the original high-dimensional space. Our objective is to obtain a parameterization that is (1-1) and non singular (in the sense that the Jacobian of the map between the manifold and the parameter space is bounded and non singular).
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We introduce a textit{non-modal} analysis technique that characterizes the diffusion properties of spectral element methods for linear convection-diffusion systems. While strictly speaking only valid for linear problems, the analysis is devised so that it can give critical insights on two questions: (i) Why do spectral element methods suffer from stability issues in under-resolved computations of nonlinear problems? And, (ii) why do they successfully predict under-resolved turbulent flows even without a subgrid-scale model? The answer to these two questions can in turn provide crucial guidelines to construct more robust and accurate schemes for complex under-resolved flows, commonly found in industrial applications. For illustration purposes, this analysis technique is applied to the hybridized discontinuous Galerkin methods as representatives of spectral element methods. The effect of the polynomial order, the upwinding parameter and the Peclet number on the so-called textit{short-term diffusion} of the scheme are investigated. From a purely non-modal analysis point of view, polynomial orders between $2$ and $4$ with standard upwinding are well suited for under-resolved turbulence simulations. For lower polynomial orders, diffusion is introduced in scales that are much larger than the grid resolution. For higher polynomial orders, as well as for strong under/over-upwinding, robustness issues can be expected. The non-modal analysis results are then tested against under-resolved turbulence simulations of the Burgers, Euler and Navier-Stokes equations. While devised in the linear setting, our non-modal analysis succeeds to predict the behavior of the scheme in the nonlinear problems considered.
Classical molecular dynamics (MD) simulations enable modeling of materials and examination of microscopic details that are not accessible experimentally. The predictive capability of MD relies on the force field (FF) used to describe interatomic interactions. FF parameters are typically determined to reproduce selected material properties computed from density functional theory (DFT) and/or measured experimentally. A common practice in parameterizing FFs is to use least-squares local minimization algorithms. Genetic algorithms (GAs) have also been demonstrated as a viable global optimization approach, even for complex FFs. However, an understanding of the relative effectiveness and efficiency of different optimization techniques for the determination of FF parameters is still lacking. In this work, we evaluate various FF parameter optimization schemes, using as example a training data set calculated from DFT for different polymorphs of Ir$O_2$. The Morse functional form is chosen for the pairwise interactions and the optimization of the parameters against the training data is carried out using (1) multi-start local optimization algorithms: Simplex, Levenberg-Marquardt, and POUNDERS, (2) single-objective GA, and (3) multi-objective GA. Using random search as a baseline, we compare the algorithms in terms of reaching the lowest error, and number of function evaluations. We also compare the effectiveness of different approaches for FF parameterization using a test data set with known ground truth (i.e generated from a specific Morse FF). We find that the performance of optimization approaches differs when using the Test data vs. the DFT data. Overall, this study provides insight for selecting a suitable optimization method for FF parameterization, which in turn can enable more accurate prediction of material properties and chemical phenomena.
Presently, models for the parameterization of cross sections for nodal diffusion nuclear reactor calculations at different conditions using histories and branches are developed from reactor physics expertise and by trial and error. In this paper we describe the development and application of a novel graph theoretic approach (GTA) to develop the expressions for evaluating the cross sections in a nodal diffusion code. The GTA generalizes existing nodal cross section models into a ``non-orthogonal and extensible dimensional parameter space. Furthermore, it utilizes a rigorous calculus on graphs to formulate partial derivatives. The GTA cross section models can be generated in a number of ways. In our current work we explore a step-wise regression and a complete Taylor series expansion of the parameterized cross sections to develop expressions to evaluate them. To establish proof-of-principle of the GTA, we compare numerical results of GTA generated cross section evaluations with traditional models for canonical PWR case matrices and the AP1000 lattice designs.
Some properties of a Local discontinuous Galerkin (LDG) algorithm are demonstrated for the problem of evaluting a second derivative $g = f_{xx}$ for a given $f$. (This is a somewhat unusual problem, but it is useful for understanding the initial transient response of an algorithm for diffusion equations.) LDG uses an auxiliary variable to break this up into two first order equations and then applies techniques by analogy to DG algorithms for advection algorithms. This introduces an asymmetry into the solution that depends on the choice of upwind directions for these two first order equations. When using piecewise linear basis functions, this LDG solution $g_h$ is shown not to converge in an $L_2$ norm because the slopes in each cell diverge. However, when LDG is used in a time-dependent diffusion problem, this error in the second derivative term is transient and rapidly decays away, so that the overall error is bounded. I.e., the LDG approximation $f_h(x,t)$ for a diffusion equation $partial f / partial t = f_{xx}$ converges to the proper solution (as has been shown before), even though the initial rate of change $partial f_h / partial t$ does not converge. We also show results from the Recovery discontinuous Galerkin (RDG) approach, which gives symmetric solutions that can have higher rates of convergence for a stencil that couples the same number of cells.
This paper is concerned with tuning friction and temperature in Langevin dynamics for fast sampling from the canonical ensemble. We show that near-optimal acceleration is achieved by choosing friction so that the local quadratic approximation of the Hamiltonian is a critical damped oscillator. The system is also over-heated and cooled down to its final temperature. The performances of different cooling schedules are analyzed as functions of total simulation time.
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