Phase Transition in Two Species Zero-Range Process

We study a zero-range process with two species of interacting particles. We show that the steady state assumes a simple factorised form, provided the dynamics satisfy certain conditions, which we derive. The steady state exhibits a new mechanism of condensation transition wherein one species induces the condensation of the other. We study this mechanism for a specific choice of dynamics.Comment: 8 pages, 3 figure

How to remove the spurious resonances from ring polymer molecular dynamics

Two of the most successful methods that are presently available for simulating the quantum dynamics of condensed phase systems are centroid molecular dynamics (CMD) and ring polymer molecular dynamics (RPMD). Despite their conceptual differences, practical implementations of these methods differ in just two respects: the choice of the Parrinello-Rahman mass matrix and whether or not a thermostat is applied to the internal modes of the ring polymer during the dynamics. Here we explore a method which is halfway between the two approximations: we keep the path integral bead masses equal to the physical particle masses but attach a Langevin thermostat to the internal modes of the ring polymer during the dynamics. We justify this by showing analytically that the inclusion of an internal mode thermostat does not affect any of the desirable features of RPMD: thermostatted RPMD (TRPMD) is equally valid with respect to everything that has actually been proven about the method as RPMD itself. In particular, because of the choice of bead masses, the resulting method is still optimum in the short-time limit, and the transition state approximation to its reaction rate theory remains closely related to the semiclassical instanton approximation in the deep quantum tunneling regime. In effect, there is a continuous family of methods with these properties, parameterised by the strength of the Langevin friction. Here we explore numerically how the approximation to quantum dynamics depends on this friction, with a particular emphasis on vibrational spectroscopy. We find that a broad range of frictions approaching optimal damping give similar results, and that these results are immune to both the resonance problem of RPMD and the curvature problem of CMD

Condensation Transitions in Two Species Zero-Range Process

We study condensation transitions in the steady state of a zero-range process with two species of particles. The steady state is exactly soluble -- it is given by a factorised form provided the dynamics satisfy certain constraints -- and we exploit this to derive the phase diagram for a quite general choice of dynamics. This phase diagram contains a variety of new mechanisms of condensate formation, and a novel phase in which the condensate of one of the particle species is sustained by a `weak' condensate of particles of the other species. We also demonstrate how a single particle of one of the species (which plays the role of a defect particle) can induce Bose-Einstein condensation above a critical density of particles of the other species.Comment: 17 pages, 4 Postscript figure

Information-geometric Markov Chain Monte Carlo methods using Diffusions

Recent work incorporating geometric ideas in Markov chain Monte Carlo is reviewed in order to highlight these advances and their possible application in a range of domains beyond Statistics. A full exposition of Markov chains and their use in Monte Carlo simulation for Statistical inference and molecular dynamics is provided, with particular emphasis on methods based on Langevin diffusions. After this geometric concepts in Markov chain Monte Carlo are introduced. A full derivation of the Langevin diffusion on a Riemannian manifold is given, together with a discussion of appropriate Riemannian metric choice for different problems. A survey of applications is provided, and some open questions are discussed.Comment: 22 pages, 2 figure