Terry Haut

T. S. Haut, G. Beylkin

The need to compute small con-eigenvalues and the associated con-eigenvectors of positive-definite Cauchy matrices naturally arises when constructing rational approximations with a (near) optimally small $L^{\infty}$ error. Specifically, given a rational function with $n$ poles in the unit disk, a rational approximation with $m\ll n$ poles in the unit disk may be obtained from the $m$th con-eigenvector of an $n\times n$ Cauchy matrix, where the associated con-eigenvalue $λ_{m}>0$ gives the approximation error in the $L^{\infty}$ norm. Unfortunately, standard algorithms do not accurately compute small con-eigenvalues (and the associated con-eigenvectors) and, in particular, yield few or no correct digits for con-eigenvalues smaller than the machine roundoff. We develop a fast and accurate algorithm for computing con-eigenvalues and con-eigenvectors of positive-definite Cauchy matrices, yielding even the tiniest con-eigenvalues with high relative accuracy. The algorithm computes the $m$th con-eigenvalue in $\mathcal{O}(m^{2}n)$ operations and, since the con-eigenvalues of positive-definite Cauchy matrices decay exponentially fast, we obtain (near) optimal rational approximations in $\mathcal{O}(n(\logδ^{-1})^{2})$ operations, where $δ$ is the approximation error in the $L^{\infty}$ norm. We derive error bounds demonstrating high relative accuracy of the computed con-eigenvalues and the high accuracy of the unit con-eigenvectors. We also provide examples of using the algorithm to compute (near) optimal rational approximations of functions with singularities and sharp transitions, where approximation errors close to machine precision are obtained. Finally, we present numerical tests on random (complex-valued) Cauchy matrices to show that the algorithm computes all the con-eigenvalues and con-eigenvectors with nearly full precision.

Terry Haut, Beth Wingate

We present a new time-stepping algorithm for nonlinear PDEs that exhibit scale separation in time. Our scheme combines asymptotic techniques (which are inexpensive but can have insufficient accuracy) with parallel-in-time methods (which, alone, can be inefficient for equations that exhibit rapid temporal oscillations). In particular, we use an asymptotic numerical method for computing, in serial, a solution with low accuracy, and a more expensive fine solver for iteratively refining the solutions in parallel. We present examples on the rotating shallow water equations that demonstrate that significant parallel speedup and high accuracy are achievable.

T. S. Haut, P. G. Maginot, V. Z. Tomov et al.

We propose a graph-based sweep algorithm for solving the steady state, mono-energetic discrete ordinates on meshes of high-order curved mesh elements. Our spatial discretization consists of arbitrarily high-order discontinuous Galerkin finite elements using upwinding at mesh element faces. To determine mesh element sweep ordering, we define a directed, weighted graph whose vertices correspond to mesh elements, and whose edges correspond to mesh element upwind dependencies. This graph is made acyclic by removing select edges in a way that approximately minimizes the sum of removed edge weights. Once the set of removed edges is determined, transport sweeps are performed by lagging the upwind dependency associated with the removed edges. The proposed algorithm is tested on several 2D and 3D meshes composed of high-order curved mesh elements.

Adam Peddle, Terry Haut, Beth Wingate

A variant of the Parareal method for highly oscillatory systems of PDEs was proposed by Haut and Wingate (2014). In that work they proved superlinear conver- gence of the method in the limit of infinite time scale separation. Their coarse solver features a coordinate transformation and a fast-wave averag- ing method inspired by analysis of multiple scales PDEs and is integrated using an HMM-type method. However, for many physical applications the timescale separation is finite, not infinite. In this paper we prove con- vergence for finite timescale separaration by extending the error bound on the coarse propagator to this case. We show that convergence requires the solution of an optimization problem that involves the averaging win- dow interval, the time step, and the parameters in the problem. We also propose a method for choosing the averaging window relative to the time step based as a function of the finite frequencies inherent in the problem.

G. Ferré, T. Haut, K. Barros

Recent machine learning methods make it possible to model potential energy of atomic configurations with chemical-level accuracy (as calculated from ab-initio calculations) and at speeds suitable for molecular dynam- ics simulation. Best performance is achieved when the known physical constraints are encoded in the machine learning models. For example, the atomic energy is invariant under global translations and rotations, it is also invariant to permutations of same-species atoms. Although simple to state, these symmetries are complicated to encode into machine learning algorithms. In this paper, we present a machine learning approach based on graph theory that naturally incorporates translation, rotation, and permutation symmetries. Specifically, we use a random walk graph kernel to measure the similarity of two adjacency matrices, each of which represents a local atomic environment. This Graph Approximated Energy (GRAPE) approach is flexible and admits many possible extensions. We benchmark a simple version of GRAPE by predicting atomization energies on a standard dataset of organic molecules.

Matt Challacombe, Terry Haut, Nicolas Bock

We develop the Sparse Approximate Matrix Multiply ($\tt SpAMM$) $n$-body solver for first order Newton Schulz iteration of the matrix square root and inverse square root. The solver performs recursive two-sided metric queries on a modified Cauchy-Schwarz criterion, culling negligible sub-volumes of the product-tensor for problems with structured decay in the sub-space metric. These sub-structures are shown to bound the relative error in the matrix-matrix product, and in favorable cases, to enjoy a reduced computational complexity governed by dimensionality reduction of the product volume. A main contribution is demonstration of a new, algebraic locality that develops under contractive identity iteration, with collapse of the metric-subspace onto the identity's plane diagonal, resulting in a stronger $\tt SpAMM$ bound. Also, we carry out a first order {Fréchet} analyses for single and dual channel instances of the square root iteration, and look at bifurcations due to ill-conditioning and a too aggressive $\tt SpAMM$ approximation. Then, we show that extreme $\tt SpAMM$ approximation and contractive identity iteration can be achieved for ill-conditioned systems through regularization, and we demonstrate the potential for acceleration with a scoping, product representation of the inverse factor.