Projective and Coarse Projective Integration for Problems with Continuous Symmetries

Temporal integration of equations possessing continuous symmetries (e.g. systems with translational invariance associated with traveling solutions and scale invariance associated with self-similar solutions) in a ``co-evolving'' frame (i.e. a frame which is co-traveling, co-collapsing or co-exploding with the evolving solution) leads to improved accuracy because of the smaller time derivative in the new spatial frame. The slower time behavior permits the use of {\it projective} and {\it coarse projective} integration with longer projective steps in the computation of the time evolution of partial differential equations and multiscale systems, respectively. These methods are also demonstrated to be effective for systems which only approximately or asymptotically possess continuous symmetries. The ideas of projective integration in a co-evolving frame are illustrated on the one-dimensional, translationally invariant Nagumo partial differential equation (PDE). A corresponding kinetic Monte Carlo model, motivated from the Nagumo kinetics, is used to illustrate the coarse-grained method. A simple, one-dimensional diffusion problem is used to illustrate the scale invariant case. The efficiency of projective integration in the co-evolving frame for both the macroscopic diffusion PDE and for a random-walker particle based model is again demonstrated

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

Group inquiry to aid organisational learning in enterprises

This paper describes a method for surfacing and exploring ‘situated knowledge’ in medium-sized organisations, with employee groups utilising a ‘low impact’ form of group support system (GSS), based on wireless handsets. Some results of piloting this method are summarised and one intervention is presented in detail. The method encouraged organisational members to give voice to the emotions and politics of leadership and learning in organisations, and helped to articulate how situated knowledge was ignored, as well as utilised. The method is practical, and may be used by organisations for themselves to aid the development of group as well as individual reflection, to stimulate the consideration of change

Active Brownian particles with velocity-alignment and active fluctuations

We consider a model of active Brownian particles with velocity-alignment in two spatial dimensions with passive and active fluctuations. Hereby, active fluctuations refers to purely non-equilibrium stochastic forces correlated with the heading of an individual active particle. In the simplest case studied here, they are assumed as independent stochastic forces parallel (speed noise) and perpendicular (angular noise) to the velocity of the particle. On the other hand, passive fluctuations are defined by a noise vector independent of the direction of motion of a particle, and may account for example for thermal fluctuations. We derive a macroscopic description of the active Brownian particle gas with velocity-alignment interaction. Hereby, we start from the individual based description in terms of stochastic differential equations (Langevin equations) and derive equations of motion for the coarse grained kinetic variables (density, velocity and temperature) via a moment expansion of the corresponding probability density function. We focus here in particular on the different impact of active and passive fluctuations on the onset of collective motion and show how active fluctuations in the active Brownian dynamics can change the phase-transition behaviour of the system. In particular, we show that active angular fluctuation lead to an earlier breakdown of collective motion and to emergence of a new bistable regime in the mean-field case.Comment: 5 figures, 22 pages, submitted to New Journal of Physic

iMapD: intrinsic Map Dynamics exploration for uncharted effective free energy landscapes

We describe and implement iMapD, a computer-assisted approach for accelerating the exploration of uncharted effective Free Energy Surfaces (FES), and more generally for the extraction of coarse-grained, macroscopic information from atomistic or stochastic (here Molecular Dynamics, MD) simulations. The approach functionally links the MD simulator with nonlinear manifold learning techniques. The added value comes from biasing the simulator towards new, unexplored phase space regions by exploiting the smoothness of the (gradually, as the exploration progresses) revealed intrinsic low-dimensional geometry of the FES

GENERALIZED CYTOMEGALIC INCLUSION DISEASE

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SCUBA - A submillimetre camera operating on the James Clerk Maxwell Telescope

The Submillimetre Common-User Bolometer Array (SCUBA) is one of a new generation of cameras designed to operate in the submillimetre waveband. The instrument has a wide wavelength range covering all the atmospheric transmission windows between 300 and 2000 microns. In the heart of the instrument are two arrays of bolometers optimised for the short (350/450 microns) and long (750/850 microns) wavelength ends of the submillimetre spectrum. The two arrays can be used simultaneously, giving a unique dual-wavelength capability, and have a 2.3 arc-minute field of view on the sky. Background-limited performance is achieved by cooling the arrays to below 100 mK. SCUBA has now been in active service for over a year, and has already made substantial breakthroughs in many areas of astronomy. In this paper we present an overview of the performance of SCUBA during the commissioning phase on the James Clerk Maxwell Telescope (JCMT).Comment: 14 pages, 13 figures (1 JPEG), Proc SPIE vol 335

Optimized Forest-Ruth- and Suzuki-like algorithms for integration of motion in many-body systems

An approach is proposed to improve the efficiency of fourth-order algorithms for numerical integration of the equations of motion in molecular dynamics simulations. The approach is based on an extension of the decomposition scheme by introducing extra evolution subpropagators. The extended set of parameters of the integration is then determined by reducing the norm of truncation terms to a minimum. In such a way, we derive new explicit symplectic Forest-Ruth- and Suzuki-like integrators and present them in time-reversible velocity and position forms. It is proven that these optimized integrators lead to the best accuracy in the calculations at the same computational cost among all possible algorithms of the fourth order from a given decomposition class. It is shown also that the Forest-Ruth-like algorithms, which are based on direct decomposition of exponential propagators, provide better optimization than their Suzuki-like counterparts which represent compositions of second-order schemes. In particular, using our optimized Forest-Ruth-like algorithms allows us to increase the efficiency of the computations more than in ten times with respect to that of the original integrator by Forest and Ruth, and approximately in five times with respect to Suzuki's approach. The theoretical predictions are confirmed in molecular dynamics simulations of a Lennard-Jones fluid. A special case of the optimization of the proposed Forest-Ruth-like algorithms to celestial mechanics simulations is considered as well.Comment: 12 pages, 3 figures; submitted to Computer Physics Communication

Coarse-graining the dynamics of coupled oscillators

We present an equation-free computational approach to the study of the coarse-grained dynamics of {\it finite} assemblies of {\it non-identical} coupled oscillators at and near full synchronization. We use coarse-grained observables which account for the (rapidly developing) correlations between phase angles and oscillator natural frequencies. Exploiting short bursts of appropriately initialized detailed simulations, we circumvent the derivation of closures for the long-term dynamics of the assembly statistics.Comment: accepted for publication in Phys. Rev. Let