Precision shooting: Sampling long transition pathways

The kinetics of collective rearrangements in solution, such as protein folding and nanocrystal phase transitions, often involve free energy barriers that are both long and rough. Applying methods of transition path sampling to harvest simulated trajectories that exemplify such processes is typically made difficult by a very low acceptance rate for newly generated trajectories. We address this problem by introducing a new generation algorithm based on the linear short-time behavior of small disturbances in phase space. Using this ``precision shooting'' technique, arbitrarily small disturbances can be propagated in time, and any desired acceptance ratio of shooting moves can be obtained. We demonstrate the method for a simple but computationally problematic isomerization process in a dense liquid of soft spheres. We also discuss its applicability to barrier crossing events involving metastable intermediate states.Comment: 9 pages, 12 figures, submitted to J. Chem. Phy

The Lagrangian description of aperiodic flows: a case study of the Kuroshio Current

This article reviews several recently developed Lagrangian tools and shows how their combined use succeeds in obtaining a detailed description of purely advective transport events in general aperiodic flows. In particular, because of the climate impact of ocean transport processes, we illustrate a 2D application on altimeter data sets over the area of the Kuroshio Current, although the proposed techniques are general and applicable to arbitrary time dependent aperiodic flows. The first challenge for describing transport in aperiodical time dependent flows is obtaining a representation of the phase portrait where the most relevant dynamical features may be identified. This representation is accomplished by using global Lagrangian descriptors that when applied for instance to the altimeter data sets retrieve over the ocean surface a phase portrait where the geometry of interconnected dynamical systems is visible. The phase portrait picture is essential because it evinces which transport routes are acting on the whole flow. Once these routes are roughly recognised it is possible to complete a detailed description by the direct computation of the finite time stable and unstable manifolds of special hyperbolic trajectories that act as organising centres of the flow.Comment: 40 pages, 24 figure

Isochronous Partitions for Region-Based Self-Triggered Control

In this work, we propose a region-based self-triggered control (STC) scheme for nonlinear systems. The state space is partitioned into a finite number of regions, each of which is associated to a uniform inter-event time. The controller, at each sampling time instant, checks to which region does the current state belong, and correspondingly decides the next sampling time instant. To derive the regions along with their corresponding inter-event times, we use approximations of isochronous manifolds, a notion firstly introduced in [1]. This work addresses some theoretical issues of [1] and proposes an effective computational approach that generates approximations of isochronous manifolds, thus enabling the region-based STC scheme. The efficiency of both our theoretical results and the proposed algorithm are demonstrated through simulation examples

A numerical comparison of discrete Kalman filtering algorithms: An orbit determination case study

The numerical stability and accuracy of various Kalman filter algorithms are thoroughly studied. Numerical results and conclusions are based on a realistic planetary approach orbit determination study. The case study results of this report highlight the numerical instability of the conventional and stabilized Kalman algorithms. Numerical errors associated with these algorithms can be so large as to obscure important mismodeling effects and thus give misleading estimates of filter accuracy. The positive result of this study is that the Bierman-Thornton U-D covariance factorization algorithm is computationally efficient, with CPU costs that differ negligibly from the conventional Kalman costs. In addition, accuracy of the U-D filter using single-precision arithmetic consistently matches the double-precision reference results. Numerical stability of the U-D filter is further demonstrated by its insensitivity of variations in the a priori statistics

Structure Preserving Model Reduction of Parametric Hamiltonian Systems

While reduced-order models (ROMs) have been popular for efficiently solving large systems of differential equations, the stability of reduced models over long-time integration is of present challenges. We present a greedy approach for ROM generation of parametric Hamiltonian systems that captures the symplectic structure of Hamiltonian systems to ensure stability of the reduced model. Through the greedy selection of basis vectors, two new vectors are added at each iteration to the linear vector space to increase the accuracy of the reduced basis. We use the error in the Hamiltonian due to model reduction as an error indicator to search the parameter space and identify the next best basis vectors. Under natural assumptions on the set of all solutions of the Hamiltonian system under variation of the parameters, we show that the greedy algorithm converges with exponential rate. Moreover, we demonstrate that combining the greedy basis with the discrete empirical interpolation method also preserves the symplectic structure. This enables the reduction of the computational cost for nonlinear Hamiltonian systems. The efficiency, accuracy, and stability of this model reduction technique is illustrated through simulations of the parametric wave equation and the parametric Schrodinger equation