Automatic adaptive grid refinement for the Euler equations

A method of adaptive grid refinement for the solution of the steady Euler equations for transonic flow is presented. Algorithm automatically decides where the coarse grid accuracy is insufficient, and creates locally uniform refined grids in these regions. This typically occurs at the leading and trailing edges. The solution is then integrated to steady state using the same integrator (FLO52) in the interior of each grid. The boundary conditions needed on the fine grids are examined and the importance of treating the fine/coarse grid inerface conservatively is discussed. Numerical results are presented

Microscopic Determinations of Fission Barriers, (MEAN-Field and Beyond)

With a help of the selfconsistent Hartree-Fock-Bogoliubov (HFB) approach with the D1S effective Gogny interaction and the Generator Coordinate Method (GCM) we incorporate the transverse collective vibrations to the one-dimensional model of the fission-barrier penetrability based on the traditional WKB method. The average fission barrier corresponding to the least-energy path in the two-dimensional potential energy landscape as function of quadrupole and octupole degrees of freedom is modified by the influence of the transverse collective vibrations along the nuclear path to fission. The set of transverse vibrational states built in the fission valley corresponding to a successively increasing nuclear elongation produces the new energy barrier which is compared with the least-energy barrier. These collective states are given as the eigensolutions of the GCM purely vibrational Hamiltonian. In addition, the influence of the collective inertia on the fission properties is displayed, and it turns out to be the decisive condition for the possible transitions between different fission valleys.Comment: 12 pages, 5 figures, presented at XIII Workshop of Nuclear Physics, Kazimierz Dolny, 2006 (Poland

Volterra-series approach to stochastic nonlinear dynamics: linear response of the Van der Pol oscillator driven by white noise

The Van der Pol equation is a paradigmatic model of relaxation oscillations. This remarkable nonlinear phenomenon of self-sustained oscillatory motion underlies important rhythmic processes in nature and electrical engineering. Relaxation oscillations in a real system are usually coupled to environmental noise, which further enriches their dynamics, but makes theoretical analysis of such systems and determination of the equation's parameter values a difficult task. In a companion paper we have proposed an analytic approach to a similar problem for another classical nonlinear model, the bistable Duffing oscillator. Here we extend our techniques to the case of the Van der Pol equation driven by white noise. We analyze the statistics of solutions and propose a method to estimate parameter values from the oscillator's time series. We use experimental data of active oscillations in a biological system to demonstrate how our method applies to real observations and how it can be generalized for more complex models.Comment: 12 pages, 6 figures, 1 tabl

The Singularity in Generic Gravitational Collapse Is Spacelike, Local, and Oscillatory

A longstanding conjecture by Belinskii, Khalatnikov, and Lifshitz that the singularity in generic gravitational collapse is spacelike, local, and oscillatory is explored analytically and numerically in spatially inhomogeneous cosmological spacetimes. With a convenient choice of variables, it can be seen analytically how nonlinear terms in Einstein's equations control the approach to the singularity and cause oscillatory behavior. The analytic picture requires the drastic assumption that each spatial point evolves toward the singularity as an independent spatially homogeneous universe. In every case, detailed numerical simulations of the full Einstein evolution equations support this assumption.Comment: 7 pages includes 4 figures. Uses Revtex and psfig. Received "honorable mention" in 1998 Gravity Research Foundation essay contest. Submitted to Mod. Phys. Lett.

Catalytically active peptide–gold nanoparticle conjugates: Prospecting for artificial enzymes

The self‐assembly of peptides onto the surface of gold nanoparticles has emerged as a promising strategy towards the creation of artificial enzymes. The resulting high local peptide density surrounding the nanoparticle leads to cooperative and synergistic effects, which result in rate accelerations and distinct catalytic properties compared to the unconjugated peptide. This Minireview summarizes contributions to and progress made in the field of catalytically active peptide–gold nanoparticle conjugates. The origin of distinct properties, as well as potential applications, are also discussed

Criteria for Bayesian model choice with application to variable selection

In objective Bayesian model selection, no single criterion has emerged as dominant in defining objective prior distributions. Indeed, many criteria have been separately proposed and utilized to propose differing prior choices. We first formalize the most general and compelling of the various criteria that have been suggested, together with a new criterion. We then illustrate the potential of these criteria in determining objective model selection priors by considering their application to the problem of variable selection in normal linear models. This results in a new model selection objective prior with a number of compelling properties.Comment: Published in at http://dx.doi.org/10.1214/12-AOS1013 the Annals of Statistics (http://www.imstat.org/aos/) by the Institute of Mathematical Statistics (http://www.imstat.org

Optimisation of patch distribution strategies for AMR applications

As core counts increase in the world's most powerful supercomputers, applications are becoming limited not only by computational power, but also by data availability. In the race to exascale, efficient and effective communication policies are key to achieving optimal application performance. Applications using adaptive mesh refinement (AMR) trade off communication for computational load balancing, to enable the focused computation of specific areas of interest. This class of application is particularly susceptible to the communication performance of the underlying architectures, and are inherently difficult to scale efficiently. In this paper we present a study of the effect of patch distribution strategies on the scalability of an AMR code. We demonstrate the significance of patch placement on communication overheads, and by balancing the computation and communication costs of patches, we develop a scheme to optimise performance of a specific, industry-strength, benchmark application

Photoemission Spectra from Reduced Density Matrices: the Band Gap in Strongly Correlated Systems

We present a method for the calculation of photoemission spectra in terms of reduced density matrices. We start from the spectral representation of the one-body Green's function G, whose imaginary part is related to photoemission spectra, and we introduce a frequency-dependent effective energy that accounts for all the poles of G. Simple approximations to this effective energy give accurate spectra in model systems in the weak as well as strong correlation regime. In real systems reduced density matrices can be obtained from reduced density-matrix functional theory. Here we use this approach to calculate the photoemission spectrum of bulk NiO: our method yields a qualitatively correct picture both in the antiferromagnetic and paramagnetic phases, contrary to mean-field methods, in which the paramagnet is a metal

High velocity spikes in Gowdy spacetimes

We study the behavior of spiky features in Gowdy spacetimes. Spikes with velocity initially high are, generally, driven to low velocity. Let n be any integer greater than or equal to 1. If the initial velocity of an upward pointing spike is between 4n-3 and 4n-1 the spike persists with final velocity between 1 and 2, while if the initial velocity is between 4n-1 and 4n+1, the spiky feature eventually disappears. For downward pointing spikes the analogous rule is that spikes with initial velocity between 4n-4 and 4n-2 persist with final velocity between 0 and 1, while spikes with initial velocity between 4n-2 and 4n eventually disappear.Comment: discussion of constraints added. Accepted for publication in Phys. Rev.

Reduced Density-Matrix Functional Theory: correlation and spectroscopy

In this work we explore the performance of approximations to electron correlation in reduced density-matrix functional theory (RDMFT) and of approximations to the observables calculated within this theory. Our analysis focuses on the calculation of total energies, occupation numbers, removal/addition energies, and spectral functions. We use the exactly solvable Hubbard molecule at 1/4 and 1/2 filling as test systems. This allows us to analyze the underlying physics and to elucidate the origin of the observed trends. For comparison we also report the results of the $GW$ approximation, where the self-energy functional is approximated, but no further hypothesis are made concerning the approximations of the observables. In particular we focus on the atomic limit, where the two sites of the molecule are pulled apart and electrons localize on either site with equal probability, unless a small perturbation is present: this is the regime of strong electron correlation. In this limit, using the Hubbard molecule at 1/2 filling with or without a spin-symmetry-broken ground state, allows us to explore how degeneracies and spin-symmetry breaking are treated in RDMFT. We find that, within the used approximations, neither in RDMFT nor in $GW$ the signature of strong correlation are present in the spin-singlet ground state, whereas both give the exact result for the spin-symmetry broken case. Moreover we show how the spectroscopic properties change from one spin structure to the other. Our findings can be generalized to other situations, which allows us to make connections to real materials and experiment