On Minimal Trajectories for Mobile Sampling of Bandlimited Fields

We study the design of sampling trajectories for stable sampling and the reconstruction of bandlimited spatial fields using mobile sensors. The spectrum is assumed to be a symmetric convex set. As a performance metric we use the path density of the set of sampling trajectories that is defined as the total distance traveled by the moving sensors per unit spatial volume of the spatial region being monitored. Focussing first on parallel lines, we identify the set of parallel lines with minimal path density that contains a set of stable sampling for fields bandlimited to a known set. We then show that the problem becomes ill-posed when the optimization is performed over all trajectories by demonstrating a feasible trajectory set with arbitrarily low path density. However, the problem becomes well-posed if we explicitly specify the stability margins. We demonstrate this by obtaining a non-trivial lower bound on the path density of an arbitrary set of trajectories that contain a sampling set with explicitly specified stability bounds.Comment: 28 pages, 8 figure

A Monte Carlo method for critical systems in infinite volume: the planar Ising model

In this paper we propose a Monte Carlo method for generating finite-domain marginals of critical distributions of statistical models in infinite volume. The algorithm corrects the problem of the long-range effects of boundaries associated to generating critical distributions on finite lattices. It uses the advantage of scale invariance combined with ideas of the renormalization group in order to construct a type of "holographic" boundary condition that encodes the presence of an infinite volume beyond it. We check the quality of the distribution obtained in the case of the planar Ising model by comparing various observables with their infinite-plane prediction. We accurately reproduce planar two-, three- and four-point functions of spin and energy operators. We also define a lattice stress-energy tensor, and numerically obtain the associated conformal Ward identities and the Ising central charge.Comment: 43 pages, 21 figure

Efficient stochastic thermostatting of path integral molecular dynamics

The path integral molecular dynamics (PIMD) method provides a convenient way to compute the quantum mechanical structural and thermodynamic properties of condensed phase systems at the expense of introducing an additional set of high-frequency normal modes on top of the physical vibrations of the system. Efficiently sampling such a wide range of frequencies provides a considerable thermostatting challenge. Here we introduce a simple stochastic path integral Langevin equation (PILE) thermostat which exploits an analytic knowledge of the free path integral normal mode frequencies. We also apply a recently-developed colored-noise thermostat based on a generalized Langevin equation (GLE), which automatically achieves a similar, frequency-optimized sampling. The sampling efficiencies of these thermostats are compared with that of the more conventional Nos\'e-Hoover chain (NHC) thermostat for a number of physically relevant properties of the liquid water and hydrogen-in-palladium systems. In nearly every case, the new PILE thermostat is found to perform just as well as the NHC thermostat while allowing for a computationally more efficient implementation. The GLE thermostat also proves to be very robust delivering a near-optimum sampling efficiency in all of the cases considered. We suspect that these simple stochastic thermostats will therefore find useful application in many future PIMD simulations.Comment: Accepted for publication on JC

Using Bayes formula to estimate rates of rare events in transition path sampling simulations

Transition path sampling is a method for estimating the rates of rare events in molecular systems based on the gradual transformation of a path distribution containing a small fraction of reactive trajectories into a biased distribution in which these rare trajectories have become frequent. Then, a multistate reweighting scheme is implemented to postprocess data collected from the staged simulations. Herein, we show how Bayes formula allows to directly construct a biased sample containing an enhanced fraction of reactive trajectories and to concomitantly estimate the transition rate from this sample. The approach can remediate the convergence issues encountered in free energy perturbation or umbrella sampling simulations when the transformed distribution insufficiently overlaps with the reference distribution.Comment: 11 pages, 8 figure