Unifying Requirements and Code: an Example

Requirements and code, in conventional software engineering wisdom, belong to entirely different worlds. Is it possible to unify these two worlds? A unified framework could help make software easier to change and reuse. To explore the feasibility of such an approach, the case study reported here takes a classic example from the requirements engineering literature and describes it using a programming language framework to express both domain and machine properties. The paper describes the solution, discusses its benefits and limitations, and assesses its scalability.Comment: 13 pages; 7 figures; to appear in Ershov Informatics Conference, PSI, Kazan, Russia (LNCS), 201

A Class of Functional Equations of Neutral Type

Class of functional integral equations in space of continuous function

Electron-hole pairs during the adsorption dynamics of O2 on Pd(100) - Exciting or not?

During the exothermic adsorption of molecules at solid surfaces dissipation of the released energy occurs via the excitation of electronic and phononic degrees of freedom. For metallic substrates the role of the nonadiabatic electronic excitation channel has been controversially discussed, as the absence of a band gap could favour an easy coupling to a manifold of electronhole pairs of arbitrarily low energies. We analyse this situation for the highly exothermic showcase system of molecular oxygen dissociating at Pd(100), using time-dependent perturbation theory applied to first-principles electronic-structure calculations. For a range of different trajectories of impinging O2 molecules we compute largely varying electron-hole pair spectra, which underlines the necessity to consider the high-dimensionality of the surface dynamical process when assessing the total energy loss into this dissipation channel. Despite the high Pd density of states at the Fermi level, the concomitant non-adiabatic energy losses nevertheless never exceed about 5% of the available chemisorption energy. While this supports an electronically adiabatic description of the predominant heat dissipation into the phononic system, we critically discuss the non-adiabatic excitations in the context of the O2 spin transition during the dissociation process.Comment: 20 pages including 7 figures; related publications can be found at http://www.fhi-berlin.mpg.de/th/th.html [added two references, changed V_{fsa} to V_{6D}, modified a few formulations in interpretation of spin asymmetry of eh-spectra, added missing equals sign in Eg.(2.10)

Linear response in infinite nuclear matter as a tool to reveal finite size instabilities

Nuclear effective interactions are often modelled by simple analytical expressions such as the Skyrme zero-range force. This effective interaction depends on a limited number of parameters that are usually fitted using experimental data obtained from doubly magic nuclei. It was recently shown that many Skyrme functionals lead to the appearance of instabilities, in particular when symmetries are broken, for example unphysical polarization of odd-even or rotating nuclei. In this article, we show how the formalism of the linear response in infinite nuclear matter can be used to predict and avoid the regions of parameters that are responsible for these unphysical instabilities.Comment: Based on talk presented at 18th Nuclear Physics Workshop "Maria and Pierre Curie", 2011, Kazimierz, Polan

Non-empirical pairing energy density functional. First order in the nuclear plus Coulomb two-body interaction

We perform systematic calculations of pairing gaps in semi-magic nuclei across the nuclear chart using the Energy Density Functional method and a {\it non-empirical} pairing functional derived, without further approximation, at lowest order in the two-nucleon vacuum interaction, including the Coulomb force. The correlated single-particle motion is accounted for by the SLy4 semi-empirical functional. Rather unexpectedly, both neutron and proton pairing gaps thus generated are systematically close to experimental data. Such a result further suggests that missing effects, i.e. higher partial-waves of the NN interaction, the NNN interaction and the coupling to collective fluctuations, provide an overall contribution that is sub-leading as for generating pairing gaps in nuclei. We find that including the Coulomb interaction is essential as it reduces proton pairing gaps by up to 40%.Comment: 6 pages, 1 figure, accepted for publication in EPJ

Spontaneous Spin Polarization in Quantum Wires

A number of recent experiments report spin polarization in quantum wires in the absence of magnetic fields. These observations are in apparent contradiction with the Lieb-Mattis theorem, which forbids spontaneous spin polarization in one dimension. We show that sufficiently strong interactions between electrons induce deviations from the strictly one-dimensional geometry and indeed give rise to a ferromagnetic ground state in a certain range of electron densities.Comment: 4 pages, 4 figure

On the role of physisorption states in molecular scattering: A semi-local density-functional theory study on O2/Ag(111)

We simulate the scattering of O$_2$ from Ag(111) with classical dynamics simulations performed on a six-dimensional potential energy surface calculated within semi-local density-functional theory (DFT). The enigmatic experimental trends that originally required the conjecture of two types of repulsive walls, arising from a physisorption and chemisorption part of the interaction potential, are fully reproduced. Given the inadequate description of the physisorption properties in semi-local DFT, our work casts severe doubts on the prevalent notion to use molecular scattering data as indirect evidence for the existence of such states.Comment: 5 pages, 4 figure

Formation of Chain-Folded Structures from Supercooled Polymer Melts

The formation of chain-folded structures from the melt is observed in molecular dynamics simulations resembling the lamellae of polymer crystals. Crystallization and subsequent melting temperatures are related linearly to the inverse lamellar thickness. Analysis of the single chain conformations in the crystal shows that most chains reenter the same lamella by tight backfolds. Simulations are performed with a mesoscopic bead-spring model including a specific angle bending potential. They demonstrate that chain stiffness alone, without an attractive inter-particle potential, is a sufficient driving force for the formation of chain-folded lamellae.Comment: 4 pages, 5 figure

Three-dimensional fast electron transport for ignition-scale inertial fusion capsules

Three-dimensional hybrid PIC simulations are presented to study electron energy transport and deposition in a full-scale fast ignition configuration. Multi-prong core heating close to ignition is found when a few GA, few PW beam is injected. Resistive beam filamentation in the corona seeds the 3D current pattern that penetrates the core. Ohmic heating is important in the low-density corona, while classical Coulomb deposition heats the core. Here highest energy densities (few Tbar at 10 keV) are observed at densities above 200 g/cc. Energy coupling to the core ranges from 20 to 30%; it is enhanced by beam collimation and decreases when raising the beam particle energy from 1.5 to 5.5 MeV.Comment: 5 pages, 5 figure

Coupling of non-crossing wave modes in a two-dimensional plasma crystal

We report an experimental observation of coupling of the transverse vertical and longitudinal in-plane dust-lattice wave modes in a two-dimensional complex plasma crystal in the absence of mode crossing. A new large diameter rf plasma chamber was used to suspend the plasma crystal. The observations are confirmed with molecular-dynamics simulations. The coupling manifests itself in traces of the transverse vertical mode appearing in the measured longitudinal spectra and vice versa. We calculate the expected ratio of the trace to the principal mode with a theoretical analysis of the modes in a crystal with finite temperature and find good agreement with the experiment and simulations.Comment: 4 figures, 5 pages, accepted for publication in PRL Nov 201