The post-processed Galerkin method applied to non-linear shell vibrations

We present the results of a computational study of the post-processed Galerkin methods put forward by Garcia-Archilla et al. applied to the non-linear von Karman equations governing the dynamic response of a thin cylindrical panel periodically forced by a transverse point load. We spatially discretize the shell using finite differences to produce a large system of ordinary differential equations (ODEs). By analogy with spectral non-linear Galerkin methods we split this large system into a 'slowly' contracting subsystem and a 'quickly' contracting subsystem. We then compare the accuracy and efficiency of (i) ignoring the dynamics of the 'quick' system (analogous to a traditional spectral Galerkin truncation and sometimes referred to as 'subspace dynamics' in the finite element community when applied to numerical eigenvectors), (ii) slaving the dynamics of the quick system to the slow system during numerical integration (analogous to a non-linear Galerkin method), and (iii) ignoring the influence of the dynamics of the quick system on the evolution of the slow system until we require some output, when we 'lift' the variables from the slow system to the quick using the same slaving rule as in (ii). This corresponds to the post-processing of Garcia-Archilla et al. We find that method (iii) produces essentially the same accuracy as method (ii) but requires only the computational power of method (i) and is thus more efficient than either. In contrast with spectral methods, this type of finite-difference technique can be applied to irregularly shaped domains. We feel that post-processing of this form is a valuable method that can be implemented in computational schemes for a wide variety of partial differential equations (PDEs) of practical importance.

Generalized power method for sparse principal component analysis

In this paper we develop a new approach to sparse principal component analysis (sparse PCA). We propose two single-unit and two block optimization formulations of the sparse PCA problem, aimed at extracting a single sparse dominant principal component of a data matrix, or more components at once, respectively. While the initial formulations involve nonconvex functions, and are therefore computationally intractable, we rewrite them into the form of an optimization program involving maximization of a convex function on a compact set. The dimension of the search space is decreased enormously if the data matrix has many more columns (variables) than rows. We then propose and analyze a simple gradient method suited for the task. It appears that our algorithm has best convergence properties in the case when either the objective function or the feasible set are strongly convex, which is the case with our single-unit formulations and can be enforced in the block case. Finally, we demonstrate numerically on a set of random and gene expression test problems that our approach outperforms existing algorithms both in quality of the obtained solution and in computational speed. © 2010 Michel Journée, Yurii Nesterov, Peter Richtárik and Rodolphe Sepulchre.

Free energy surface reconstruction from umbrella samples using Gaussian process regression II: Multiple collective variables

We demonstrate how a prior assumption of smoothness can be used to enhance the reconstruction of free energy profiles from multiple umbrella sampling simulations using the Bayesian Gaussian process regression approach. The method we derive allows the concurrent use of histograms and free energy gradients and can easily be extended to include further data. In Part I we review the necessary theory and test the method for one collective variable. We demonstrate improved performance with respect to the weighted histogram analysis method and obtain meaningful error bars without any significant additional computation. In Part II we consider the case of multiple collective variables and compare to a reconstruction using least squares fitting of radial basis functions. We find substantial improvements in the regimes of spatially sparse data or short sampling trajectories. A software implementation is made available on www.libatoms.org.