Crystal structure prediction using the Minima Hopping method

A structure prediction method is presented based on the Minima Hopping method. Optimized moves on the configurational enthalpy surface are performed to escape local minima using variable cell shape molecular dynamics by aligning the initial atomic and cell velocities to low curvature directions of the current minimum. The method is applied to both silicon crystals and binary Lennard-Jones mixtures and the results are compared to previous investigations. It is shown that a high success rate is achieved and a reliable prediction of unknown ground state structures is possible.Comment: 9 pages, 6 figures, novel approach in structure prediction, submitted to the Journal of Chemical Physic

Probing Split Supersymmetry with Cosmic Rays

A striking aspect of the recently proposed split supersymmetry is the existence of heavy gluinos which are metastable because of the very heavy squarks which mediate their decay. In this paper we correlate the expected flux of these particles with the accompanying neutrino flux produced in inelastic $pp$ collisions in distant astrophysical sources. We show that an event rate at the Pierre Auger Observatory of approximately 1 yr$^{-1}$ for gluino masses of about 500 GeV is consistent with existing limits on neutrino fluxes. The extremely low inelasticity of the gluino-containing hadrons in their collisions with the air molecules makes possible a distinct characterization of the showers induced in the atmosphere. Should such anomalous events be observed, we show that their cosmogenic origin, in concert with the requirement that they reach the Earth before decay, leads to a lower bound on their proper lifetime of the order of 100 years, and consequently, to a lower bound on the scale of supersymmetry breaking, $\Lambda_{\rm SUSY} >2.6 \times 10^{11}$ GeV. Obtaining such a bound is not possible in collider experiments.Comment: Version to be published in Phys. Rev.

Spatial Mixing of Coloring Random Graphs

We study the strong spatial mixing (decay of correlation) property of proper $q$-colorings of random graph $G(n, d/n)$ with a fixed $d$. The strong spatial mixing of coloring and related models have been extensively studied on graphs with bounded maximum degree. However, for typical classes of graphs with bounded average degree, such as $G(n, d/n)$, an easy counterexample shows that colorings do not exhibit strong spatial mixing with high probability. Nevertheless, we show that for $q\ge\alpha d+\beta$ with $\alpha>2$ and sufficiently large $\beta=O(1)$, with high probability proper $q$-colorings of random graph $G(n, d/n)$ exhibit strong spatial mixing with respect to an arbitrarily fixed vertex. This is the first strong spatial mixing result for colorings of graphs with unbounded maximum degree. Our analysis of strong spatial mixing establishes a block-wise correlation decay instead of the standard point-wise decay, which may be of interest by itself, especially for graphs with unbounded degree

A model checking approach to the parameter estimation of biochemical pathways

Model checking has historically been an important tool to verify models of a wide variety of systems. Typically a model has to exhibit certain properties to be classed ‘acceptable’. In this work we use model checking in a new setting; parameter estimation. We characterise the desired behaviour of a model in a temporal logic property and alter the model to make it conform to the property (determined through model checking). We have implemented a computational system called MC2(GA) which pairs a model checker with a genetic algorithm. To drive parameter estimation, the fitness of set of parameters in a model is the inverse of the distance between its actual behaviour and the desired behaviour. The model checker used is the simulation-based Monte Carlo Model Checker for Probabilistic Linear-time Temporal Logic with numerical constraints, MC2(PLTLc). Numerical constraints as well as the overall probability of the behaviour expressed in temporal logic are used to minimise the behavioural distance. We define the theory underlying our parameter estimation approach in both the stochastic and continuous worlds. We apply our approach to biochemical systems and present an illustrative example where we estimate the kinetic rate constants in a continuous model of a signalling pathway

Red Button and Yellow Button: Usable Security for Lost Security Tokens

Currently, losing a security token places the user in a dilemma: reporting the loss as soon as it is discovered involves a significant burden which is usually overkill in the common case that the token is later found behind a sofa. Not reporting the loss, on the other hand, puts the security of the protected account at risk and potentially leaves the user liable. We propose a simple architectural solution with wide applicability that allows the user to reap the security benefit of reporting the loss early, but without paying the corresponding usability penalty if the event was later discovered to be a false alarm.The authors with a Cambridge affiliation are grateful to the European Research Council for funding this research through grant StG 307224 (Pico). Goldberg thanks NSERC for grant RGPIN-341529. We also thank the workshop attendees for comments

Dependency structure matrix, genetic algorithms, and effective recombination

In many different fields, researchers are often confronted by problems arising from complex systems. Simple heuristics or even enumeration works quite well on small and easy problems; however, to efficiently solve large and difficult problems, proper decomposition is the key. In this paper, investigating and analyzing interactions between components of complex systems shed some light on problem decomposition. By recognizing three bare-bones interactions-modularity, hierarchy, and overlap, facet-wise models arc developed to dissect and inspect problem decomposition in the context of genetic algorithms. The proposed genetic algorithm design utilizes a matrix representation of an interaction graph to analyze and explicitly decompose the problem. The results from this paper should benefit research both technically and scientifically. Technically, this paper develops an automated dependency structure matrix clustering technique and utilizes it to design a model-building genetic algorithm that learns and delivers the problem structure. Scientifically, the explicit interaction model describes the problem structure very well and helps researchers gain important insights through the explicitness of the procedure.This work was sponsored by Taiwan National Science Council under grant NSC97- 2218-E-002-020-MY3, U.S. Air Force Office of Scientific Research, Air Force Material Command, USAF, under grants FA9550-06-1-0370 and FA9550-06-1-0096, U.S. National Science Foundation under CAREER grant ECS-0547013, ITR grant DMR-03-25939 at Materials Computation Center, grant ISS-02-09199 at US National Center for Supercomputing Applications, UIUC, and the Portuguese Foundation for Science and Technology under grants SFRH/BD/16980/2004 and PTDC/EIA/67776/2006

Unexpected impact of D waves in low-energy neutral pion photoproduction from the proton and the extraction of multipoles

Contributions of $D$ waves to physical observables for neutral pion photoproduction from the proton in the near-threshold region are studied and means to isolate them are proposed. Various approaches to describe the multipoles are employed --a phenomenological one, a unitary one, and heavy baryon chiral perturbation theory. The results of these approaches are compared and found to yield essentially the same answers. $D$ waves are seen to enter together with $S$ waves in a way that any means which attempt to obtain the $E_{0+}$ multipole accurately must rely on knowledge of $D$ waves and that consequently the latter cannot be dismissed in analyses of low-energy pion photoproduction. It is shown that $D$ waves have a significant impact on double-polarization observables that can be measured. This importance of $D$ waves is due to the soft nature of the $S$ wave and is a direct consequence of chiral symmetry and the Nambu--Goldstone nature of the pion. $F$-wave contributions are shown to be negligible in the near-threshold region.Comment: 38 pages, 13 figures, 19 tables. Version to be published in Physical Review

Pipeline network features and leak detection by cross-correlation analysis of reflected waves

This paper describes progress on a new technique to detect pipeline features and leaks using signal processing of a pressure wave measurement. Previous work (by the present authors) has shown that the analysis of pressure wave reflections in fluid pipe networks can be used to identify specific pipeline features such as open ends, closed ends, valves, junctions, and certain types of bends. It was demonstrated that by using an extension of cross-correlation analysis, the identification of features can be achieved using fewer sensors than are traditionally employed. The key to the effectiveness of the technique lies in the artificial generation of pressure waves using a solenoid valve, rather than relying upon natural sources of fluid excitation. This paper uses an enhanced signal processing technique to improve the detection of leaks. It is shown experimentally that features and leaks can be detected around a sharp bend and up to seven reflections from features/ leaks can be detected, by which time the wave has traveled over 95 m. The testing determined the position of a leak to within an accuracy of 5%, even when the location of the reflection from a leak is itself dispersed over a certain distance and, therefore, does not cause an exact reflection of the wave