Exploring energy landscapes: from molecular to mesoscopic systems

We review a comprehensive computational framework to survey the potential energy landscape for systems composed of rigid or partially rigid molecules. Illustrative case studies relevant to a wide range of molecular clusters and soft and condensed matter systems are discussed

Exploring energy landscapes: metrics, pathways, and normal mode analysis for rigid-body molecules

We present new methodology for exploring the energy landscapes of molecular systems, using angle-axis variables for the rigid-body rotational coordinates. The key ingredient is a distance measure or metric tensor, which is invariant to global translation and rotation. The metric is used to formulate a generalized nudged elastic band method for calculating pathways, and a full prescription for normal-mode analysis is described. The methodology is tested by mapping the potential energy and free energy landscape of the water octamer, described by the TIP4P potential

Hyperbolic calorons, monopoles, and instantons

We construct families of SO(3)-symmetric charge 1 instantons and calorons on the space H^3 x R. We show how the calorons include instantons and hyperbolic monopoles as limiting cases. We show how Euclidean calorons are the flat space limit of this family.Comment: 11 pages, no figures 1 reference added Published version available at: http://www.springerlink.com/content/k0j4815u54303450

Gravitation with superposed Gauss--Bonnet terms in higher dimensions: Black hole metrics and maximal extensions

Our starting point is an iterative construction suited to combinatorics in arbitarary dimensions d, of totally anisymmetrised p-Riemann 2p-forms (2p\le d) generalising the (1-)Riemann curvature 2-forms. Superposition of p-Ricci scalars obtained from the p-Riemann forms defines the maximally Gauss--Bonnet extended gravitational Lagrangian. Metrics, spherically symmetric in the (d-1) space dimensions are constructed for the general case. The problem is directly reduced to solving polynomial equations. For some black hole type metrics the horizons are obtained by solving polynomial equations. Corresponding Kruskal type maximal extensions are obtained explicitly in complete generality, as is also the periodicity of time for Euclidean signature. We show how to include a cosmological constant and a point charge. Possible further developments and applications are indicated.Comment: 13 pages, REVTEX. References and Note Adde

Near-Surface Interface Detection for Coal Mining Applications Using Bispectral Features and GPR

The use of ground penetrating radar (GPR) for detecting the presence of near-surface interfaces is a scenario of special interest to the underground coal mining industry. The problem is difficult to solve in practice because the radar echo from the near-surface interface is often dominated by unwanted components such as antenna crosstalk and ringing, ground-bounce effects, clutter, and severe attenuation. These nuisance components are also highly sensitive to subtle variations in ground conditions, rendering the application of standard signal pre-processing techniques such as background subtraction largely ineffective in the unsupervised case. As a solution to this detection problem, we develop a novel pattern recognition-based algorithm which utilizes a neural network to classify features derived from the bispectrum of 1D early time radar data. The binary classifier is used to decide between two key cases, namely whether an interface is within, for example, 5 cm of the surface or not. This go/no-go detection capability is highly valuable for underground coal mining operations, such as longwall mining, where the need to leave a remnant coal section is essential for geological stability. The classifier was trained and tested using real GPR data with ground truth measurements. The real data was acquired from a testbed with coal-clay, coal-shale and shale-clay interfaces, which represents a test mine site. We show that, unlike traditional second order correlation based methods such as matched filtering which can fail even in known conditions, the new method reliably allows the detection of interfaces using GPR to be applied in the near-surface region. In this work, we are not addressing the problem of depth estimation, rather confining ourselves to detecting an interface within a particular depth range

Yang-Mills Solutions on Euclidean Schwarzschild Space

We show that the apparently periodic Charap-Duff Yang-Mills `instantons' in time-compactified Euclidean Schwarzschild space are actually time independent. For these solutions, the Yang-Mills potential is constant along the time direction (no barrier) and therefore, there is no tunneling. We also demonstrate that the solutions found to date are three dimensional monopoles and dyons. We conjecture that there are no time-dependent solutions in the Euclidean Schwarzschild background.Comment: 12 pages, references added, version to appear in PR

The politics of innovation: why innovations need a godfather

Innovation is closely linked to the development of technology. Hence it is often assumed that when an innovation fails it is the technology that is at fault. While this may be true in many instances, there are occasions when it is not the technology that is at fault, rather, it is managerial and organisational aspects that cause problems and lead to failure. Studies have shown that individuals who take on specific roles can play an important part in avoiding these problems. These roles include the technological gatekeeper, the product champion and the sponsor/coach. In addition to these roles, this paper argues that there is another, namely that of godfather. With this role a highly respected, senior figure within an organisation provides support that is critical in ensuring the project overcomes the hurdles that lie in the path of any major new development. The nature of the godfather role is explored through three case studies. These provide examples of the role and show how it can facilitate the innovation process

Glassy Vortex State in a Two-Dimensional Disordered XY-Model

The two-dimensional XY-model with random phase-shifts on bonds is studied. The analysis is based on a renormalization group for the replicated system. The model is shown to have an ordered phase with quasi long-range order. This ordered phase consists of a glass-like region at lower temperatures and of a non-glassy region at higher temperatures. The transition from the disordered phase into the ordered phase is not reentrant and is of a new universality class at zero temperature. In contrast to previous approaches the disorder strength is found to be renormalized to larger values. Several correlation functions are calculated for the ordered phase. They allow to identify not only the transition into the glassy phase but also an additional crossover line, where the disconnected vortex correlation changes its behavior on large scales non-analytically. The renormalization group approach yields the glassy features without a breaking of replica symmetry.Comment: latex 12 pages with 3 figures, using epsf.sty and multicol.st

Shortest paths on systems with power-law distributed long-range connections

We discuss shortest-path lengths $\ell(r)$ on periodic rings of size L supplemented with an average of pL randomly located long-range links whose lengths are distributed according to P_l \sim l^{-\xpn}. Using rescaling arguments and numerical simulation on systems of up to $10^7$ sites, we show that a characteristic length $\xi$ exists such that $\ell(r) \sim r$ for $r>\xi$. For small p we find that the shortest-path length satisfies the scaling relation \ell(r,\xpn,p)/\xi = f(\xpn,r/\xi). Three regions with different asymptotic behaviors are found, respectively: a) \xpn>2 where $\theta_s=1$, b) 1<\xpn<2 where 0<\theta_s(\xpn)<1/2 and, c) \xpn<1 where $\ell(r)$ behaves logarithmically, i.e. $\theta_s=0$. The characteristic length $\xi$ is of the form $\xi \sim p^{-\nu}$ with \nu=1/(2-\xpn) in region b), but depends on L as well in region c). A directed model of shortest-paths is solved and compared with numerical results.Comment: 10 pages, 10 figures, revtex4. Submitted to PR

Commensurate and Incommensurate Vortex Lattice Melting in Periodic Pinning Arrays

We examine the melting of commensurate and incommensurate vortex lattices interacting with square pinning arrays through the use of numerical simulations. For weak pinning strength in the commensurate case we observe an order-order transition from a commensurate square vortex lattice to a triangular floating solid phase as a function of temperature. This floating solid phase melts into a liquid at still higher temperature. For strong pinning there is only a single transition from the square pinned lattice to the liquid state. For strong pinning in the incommensurate case, we observe a multi-stage melting in which the interstitial vortices become mobile first, followed by the melting of the entire lattice, consistent with recent imaging experiments. The initial motion of vortices in the incommensurate phase occurs by an exchange process of interstitial vortices with vortices located at the pinning sites. We have also examined the vortex melting behavior for higher matching fields and find that a coexistence of a commensurate pinned vortex lattice with an interstitial vortex liquid occurs while at higher temperatures the entire vortex lattice melts. For triangular arrays at incommensurate fields higher than the first matching field we observe that the initial vortex motion can occur through a novel correlated ring excitation where a number of vortices can rotate around a pinned vortex. We also discuss the relevance of our results to recent experiments of colloidal particles interacting with periodic trap arrays.Comment: 8 figure