Coarse Projective kMC Integration: Forward/Reverse Initial and Boundary Value Problems

In "equation-free" multiscale computation a dynamic model is given at a fine, microscopic level; yet we believe that its coarse-grained, macroscopic dynamics can be described by closed equations involving only coarse variables. These variables are typically various low-order moments of the distributions evolved through the microscopic model. We consider the problem of integrating these unavailable equations by acting directly on kinetic Monte Carlo microscopic simulators, thus circumventing their derivation in closed form. In particular, we use projective multi-step integration to solve the coarse initial value problem forward in time as well as backward in time (under certain conditions). Macroscopic trajectories are thus traced back to unstable, source-type, and even sometimes saddle-like stationary points, even though the microscopic simulator only evolves forward in time. We also demonstrate the use of such projective integrators in a shooting boundary value problem formulation for the computation of "coarse limit cycles" of the macroscopic behavior, and the approximation of their stability through estimates of the leading "coarse Floquet multipliers".Comment: Submitted to Journal of Computational Physic

Newton-based maximum likelihood estimation in nonlinear state space models

Maximum likelihood (ML) estimation using Newton's method in nonlinear state space models (SSMs) is a challenging problem due to the analytical intractability of the log-likelihood and its gradient and Hessian. We estimate the gradient and Hessian using Fisher's identity in combination with a smoothing algorithm. We explore two approximations of the log-likelihood and of the solution of the smoothing problem. The first is a linearization approximation which is computationally cheap, but the accuracy typically varies between models. The second is a sampling approximation which is asymptotically valid for any SSM but is more computationally costly. We demonstrate our approach for ML parameter estimation on simulated data from two different SSMs with encouraging results.Comment: 17 pages, 2 figures. Accepted for the 17th IFAC Symposium on System Identification (SYSID), Beijing, China, October 201

A Gauss--Newton iteration for Total Least Squares problems

The Total Least Squares solution of an overdetermined, approximate linear equation $Ax \approx b$ minimizes a nonlinear function which characterizes the backward error. We show that a globally convergent variant of the Gauss--Newton iteration can be tailored to compute that solution. At each iteration, the proposed method requires the solution of an ordinary least squares problem where the matrix $A$ is perturbed by a rank-one term.Comment: 14 pages, no figure

Computing the common zeros of two bivariate functions via Bezout resultants

The common zeros of two bivariate functions can be computed by finding the common zeros of their polynomial interpolants expressed in a tensor Chebyshev basis. From here we develop a bivariate rootfinding algorithm based on the hidden variable resultant method and B�ezout matrices with polynomial entries. Using techniques including domain subdivision, B�ezoutian regularization and local refinement we are able to reliably and accurately compute the simple common zeros of two smooth functions with polynomial interpolants of very high degree (�$\ge$ 1000). We analyze the resultant method and its conditioning by noting that the B�ezout matrices are matrix polynomials. Our robust algorithm is implemented in the roots command in Chebfun2, a software package written in object-oriented MATLAB for computing with bivariate functions

First-Order System Least Squares and the Energetic Variational Approach for Two-Phase Flow

This paper develops a first-order system least-squares (FOSLS) formulation for equations of two-phase flow. The main goal is to show that this discretization, along with numerical techniques such as nested iteration, algebraic multigrid, and adaptive local refinement, can be used to solve these types of complex fluid flow problems. In addition, from an energetic variational approach, it can be shown that an important quantity to preserve in a given simulation is the energy law. We discuss the energy law and inherent structure for two-phase flow using the Allen-Cahn interface model and indicate how it is related to other complex fluid models, such as magnetohydrodynamics. Finally, we show that, using the FOSLS framework, one can still satisfy the appropriate energy law globally while using well-known numerical techniques.Comment: 22 pages, 8 figures submitted to Journal of Computational Physic