Estimating the complexity of a class of path-following methods for solving linear programs by curvature integrals

In this paper we study a particular class of primal-dual path-following methods which try to follow a trajectory of interior feasible solutions in primal-dual space toward an optimal solution to the primal and dual problem. The methods investigated are so-called first-order methods: each iteration consists of a long step along the tangent of the trajectory, followed by explicit recentering steps to get close to the trajectory again. It is shown that the complexity of these methods, which can be measured by the number of points close to the trajectory which have to be computed in order to achieve a desired gain in accuracy, is bounded by an integral along the trajectory. The integrand is a suitably weighted measure of the second derivative of the trajectory with respect to a distinguished path parameter, so the integral may be loosely called a curvature integral.     

On the complexity of following the central path of linear programs by linear extrapolation II

A class of algorithms is proposed for solving linear programming problems (withm inequality constraints) by following the central path using linear extrapolation with a special adaptive choice of steplengths. The latter is based on explicit results concerning the convergence behaviour of Newton's method to compute points on the central pathx(r), r>0, and this allows to estimate the complexity, i.e. the total numberN = N(R, ) of steps needed to go from an initial pointx(R) to a final pointx(), R>>0, by an integral of the local weighted curvature of the (primal—dual) path. Here, the central curve is parametrized with the logarithmic penalty parameterr0. It is shown that for large classes of problems the complexity integral, i.e. the number of stepsN, is not greater than constm log(R/), where < 1/2 e.g. = 1/4 or = 3/8 (note that = 1/2 gives the complexity of zero order methods). We also provide a lower bound for the complexity showing that for some problems the above estimation can hold only for 1/3.As a byproduct, many analytical and structural properties of the primal—dual central path are obtained: there are, for instance, close relations between the weighted curvature and the logarithmic derivatives of the slack variables; the dependence of these quantities on the parameterr is described. Also, related results hold for a family of weighted trajectories, into which the central path can be embedded.On leave from the Institute of Mathematics, Eötvös University Budapest, H-1080 Budapest, Hungary.     

Phytotoxicity assessment of diclofenac and its phototransformation products

The occurrence of pharmaceuticals in the environment is an emerging issue. Several studies observed that the non-steroidal anti-inflammatory drug diclofenac is ubiquitously present in most of the surveyed surface waters, worldwide. Phototransformation of diclofenac was reported from laboratory assays as well as in natural water systems, raising the question of possible adverse effects of the phototransformation products of diclofenac to aquatic organisms. In this study the phytotoxicity of diclofenac exposed to natural sunlight was evaluated using synchronized cultures of the unicellular chlorophyte Scenedesmus vacuolatus. Diclofenac dissolved in ultra-pure water at 50 mg L⁻¹ was exposed to natural midsummer sunlight for a maximum of 145 h. Twice a day subsamples were taken for chromatography and parallel phytotoxicity assessment. Inhibition of algal reproduction of the initial diclofenac solution was in the mg L⁻¹ range indicating no specific toxicity of diclofenac towards S. vacuolatus. Fast degradation of diclofenac was observed with half lives between 3.3 and 6.4 h during the first and the third day of exposure, respectively. Phytotoxicity increased after 3.5 h of exposure of diclofenac to sunlight and showed a maximum of sixfold enhanced toxicity after 53 h of exposure to sunlight. Several phototransformation products were found during the experiment. The time courses of the relative concentration of three transformation products significantly correlated with enhanced phytotoxicity during the experiment. This indicates a high toxicity potential of phototransformation products of diclofenac at concentration levels that may come close to environmental concentrations of residual diclofenac after degradation. We conclude that toxicity assessment of phototransformation products should be included in the risk assessment of pharmaceuticals in the environment.     

Enzymatic Conversion of Flavonoids using Bacterial Chalcone Isomerase and Enoate Reductase

Flavonoids are a large group of plant secondary metabolites with a variety of biological properties and are therefore of interest to many scientists, as they can lead to industrially interesting intermediates. The anaerobic gut bacterium Eubacterium ramulus can catabolize flavonoids, but until now, the pathway has not been experimentally confirmed. In the present work, a chalcone isomerase (CHI) and an enoate reductase (ERED) could be identified through whole genome sequencing and gene motif search. These two enzymes were successfully cloned and expressed in Escherichia coli in their active form, even under aerobic conditions. The catabolic pathway of E. ramulus was confirmed by biotransformations of flavanones into dihydrochalcones. The engineered E. coli strain that expresses both enzymes was used for the conversion of several flavanones, underlining the applicability of this biocatalytic cascade reaction.     

On the Convergence Behaviour of Variable Stepsize Multistep Methods for Singularly Perturbed Problems

In this note, we investigate the convergence behaviour of linear multistep discretizations for singularly perturbed systems, emphasising the features of variable stepsizes. We derive a convergence result for A()-stable linear multistep methods and specify a refined error estimate for backward differentiation formulas. Important ingredients in our convergence analysis are stability bounds for non-autonomous linear problems that are obtained by perturbation techniques.     

Convergence analysis of high-order time-splitting pseudo-spectral methods for rotational Gross–Pitaevskii equations

A convergence analysis of time-splitting pseudo-spectral methods adapted for time-dependent Gross–Pitaevskii equations with additional rotation term is given. For the time integration high-order exponential operator splitting methods are studied, and the space discretization relies on the generalized-Laguerre–Fourier spectral method with respect to the $(x,y)$ -variables as well as the Hermite spectral method in the $z$ -direction. Essential ingredients in the stability and error analysis are a general functional analytic framework of abstract nonlinear evolution equations, fractional power spaces defined by the principal linear part, a Sobolev-type inequality in a curved rectangle, and results on the asymptotical distribution of the nodes and weights associated with Gauß–Laguerre quadrature. The obtained global error estimate ensures that the nonstiff convergence order of the time integrator and the spectral accuracy of the spatial discretization are retained, provided that the problem data satisfy suitable regularity requirements. A numerical example confirms the theoretical convergence estimate.     

An exact local error representation of exponential operator splitting methods for evolutionary problems and applications to linear Schrödinger equations in the semi-classical regime

In this paper, we are concerned with the derivation of a local error representation for exponential operator splitting methods when applied to evolutionary problems that involve critical parameters. Employing an abstract formulation of differential equations on function spaces, our framework includes Schrödinger equations in the semi-classical regime as well as parabolic initial-boundary value problems with high spatial gradients. We illustrate the general mechanism on the basis of the first-order Lie splitting and the second-order Strang splitting method. Further, we specify the local error representation for a fourth-order splitting scheme by Yoshida. From the given error estimate it is concluded that higher-order exponential operator splitting methods are favourable for the time-integration of linear Schrödinger equations in the semi-classical regime with critical parameter 0<ε?1, provided that the time stepsize h is sufficiently smaller than \(\sqrt[p]{\varepsilon}\), where p denotes the order of the splitting method.