Correlated electron-ion dynamics in metallic systems

In this paper we briefly discuss the problem of simulating non-adiabatic processes in systems that are usefully modelled using molecular dynamics. In particular we address the problems associated with metals, and describe two methods that can be applied: the Ehrenfest approximation and correlated electron-ion dynamics (CEID). The Ehrenfest approximation is used to successfully describe the friction force experienced by an energetic particle passing through a crystal, but is unable to describe the heating of a wire by an electric current. CEID restores the proper heating.

The influence of Notches on Domain Dynamics in Ferroelectric Nanowires

The extent to which notches inhibit axial switching of polarization in ferroelectric nanowires was investigated by monitoring the switching behavior of single crystal BaTiO(3) wires before and after patterning triangular notches along their lengths. Static zero-field domain patterns suggested a strong domain-notch interaction, implying that notches should act as pinning sites for domain wall propagation. Surprisingly though, notches appeared to assist, rather than inhibit, polar switching. The origin of this effect was rationalized using finite element modeling of the electric field distribution along the notched wire; it was found that the air gap associated with the notch acted to enhance the local field, both in the air, and in the adjacent region of the ferroelectric. It seems that this local field enhancement outweighs any pinning interactions.

Half-precessional dynamics of monsoon rainfall near the East African Equator

External climate forcings-such as long-term changes in solar insolation-generate different climate responses in tropical and high latitude regions(1). Documenting the spatial and temporal variability of past climates is therefore critical for understanding how such forcings are translated into regional climate variability. In contrast to the data-richmiddle and high latitudes, high-quality climate-proxy records from equatorial regions are relatively few(2-4), especially from regions experiencing the bimodal seasonal rainfall distribution associated with twice-annual passage of the Intertropical Convergence Zone. Here we present a continuous and well-resolved climate-proxy record of hydrological variability during the past 25,000 years from equatorial East Africa. Our results, based on complementary evidence from seismic-reflection stratigraphy and organic biomarker molecules in the sediment record of Lake Challa near Mount Kilimanjaro, reveal that monsoon rainfall in this region varied at half-precessional (similar to 11,500-year) intervals in phase with orbitally controlled insolation forcing. The southeasterly and northeasterly monsoons that advect moisture from the western Indian Ocean were strengthened in alternation when the inter-hemispheric insolation gradient was at a maximum; dry conditions prevailed when neither monsoon was intensified and modest local March or September insolation weakened the rain season that followed. On sub-millennial timescales, the temporal pattern of hydrological change on the East African Equator bears clear high-northern-latitude signatures, but on the orbital timescale it mainly responded to low-latitude insolation forcing. Predominance of low-latitude climate processes in this monsoon region can be attributed to the low-latitude position of its continental regions of surface air flow convergence, and its relative isolation from the Atlantic Ocean, where prominent meridional overturning circulation more tightly couples low-latitude climate regimes to high-latitude boundary conditions.

A distributed contention-vector division multiple access (D-CVDMA) protocol for wireless networks

Traditional Time Division Multiple Access (TDMA) protocol provides deterministic periodic collision free data transmissions. However, TDMA lacks flexibility and exhibits low efficiency in dynamic environments such as wireless LANs. On the other hand contention-based MAC protocols such as the IEEE 802.11 DCF are adaptive to network dynamics but are generally inefficient in heavily loaded or large networks. To take advantage of the both types of protocols, a D-CVDMA protocol is proposed. It is based on the k-round elimination contention (k-EC) scheme, which provides fast contention resolution for Wireless LANs. D-CVDMA uses a contention mechanism to achieve TDMA-like collision-free data transmissions, which does not need to reserve time slots for forthcoming transmissions. These features make the D-CVDMA robust and adaptive to network dynamics such as node leaving and joining, changes in packet size and arrival rate, which in turn make it suitable for the delivery of hybrid traffic including multimedia and data content. Analyses and simulations demonstrate that D-CVDMA outperforms the IEEE 802.11 DCF and k-EC in terms of network throughput, delay, jitter, and fairness.

Promoting mental health in Northern Ireland: addressing division, inequality and stigma

This article provides an overview of the literature on the impact of ‘the Troubles’ on mental health in Nor thern Ireland. It identifies three main phases of professional and policy response from concerns about the effects of the violence in the early 1970s, through many years of collective denial and neglect, until acknowledgment, following the Good Friday Agreement in 1998 (Nor thern Ireland Office, 1998), of high levels of trauma and unmet need. The issues of inequality and stigma are also considered and it is argued that peace is necessary but insufficient for promoting mental health. The development of mental health services in Nor thern Ireland and the relatively recent focus on promoting mental health are also outlined and examined. It is suggested that attempts to address the needs arising as a result of ‘the Troubles’ and more general mental health promotion strategies have, to some extent, developed in parallel and that it may be impor tant to integrate these effor ts. The relative under-development of mental health services, the comprehensive Bamford Review of Mental Health and Learning Disability (2005; 2006) and the positive approach of the Public Health Agency mean that, even in the current economic climate, there are great oppor tunities for progress. Routine screening, in primary care and mental health services for trauma, including Troubles-related trauma, is recommended to identify and address these issues on an individual level. It is also argued, however, that more substantial political change is needed to effectively address societal division, inequality and stigma to the benefit of all.

Nonlinear Dynamics of Rotating Multi-Component Pair Plasmas and e-p-i Plasmas

The propagation of small amplitude stationary profile nonlinear electrostatic excitations in a pair plasma is investigated, mainly drawing inspiration from experiments on fullerene pair-ion plasmas. Two distinct pair ion species are considered of opposite polarity and same mass, in addition to a massive charged background species, which is assumed to be stationary, given the frequency scale of interest. In the pair-ion context, the third species is thought of as a background defect (e.g. charged dust) component. On the other hand, the model also applies formally to electron-positron-ion (e-p-i) plasmas, if one neglects electron-positron annihilation. A two-fluid plasma model is employed, incorporating both Lorentz and Coriolis forces, thus taking into account the interplay between the gyroscopic (Larmor) frequency ?c and the (intrinsic) plasma rotation frequency O0. By employing a multi-dimensional reductive perturbation technique, a Zakharov-Kuznetsov (ZK) type equation is derived for the evolution of the electric potential perturbation. Assuming an arbitrary direction of propagation, with respect to the magnetic field, we derive the exact form of nonlinear solutions, and study their characteristics. A parametric analysis is carried out, as regards the effect of the dusty plasma composition (background number density), species temperature(s) and the relative strength of rotation to Larmor frequencies. It is shown that the Larmor and mechanical rotation affect the pulse dynamics via a parallel-to-transverse mode coupling diffusion term, which in fact diverges at ?c ? ±2O0. Pulses collapse at this limit, as nonlinearity fails to balance dispersion. The analysis is complemented by investigating critical plasma compositions, in fact near-symmetric (T- ˜ T+) “pure” (n- ˜ n+) pair plasmas, i.e. when the concentration of the 3rd background species is negligible, case in which the (quadratic) nonlinearity vanishes, so one needs to resort to higher order nonlinear theory. A modified ZK equation is derived and analyzed. Our results are of relevance in pair-ion (fullerene) experiments and also potentially in astrophysical environments, e.g. in pulsars.

Modelling non-adiabatic processes using correlated electron-ion dynamics

Here we survey the theory and applications of a family of methods (correlated electron-ion dynamics, or CEID) that can be applied to a diverse range of problems involving the non-adiabatic exchange of energy between electrons and nuclei. The simplest method, which is a paradigm for the others, is Ehrenfest Dynamics. This is applied to radiation damage in metals and the evolution of excited states in conjugated polymers. It is unable to reproduce the correct heating of nuclei by current carrying electrons, so we introduce a moment expansion that allows us to restore the spontaneous emission of phonons. Because of the widespread use of Non-Equilibrium Green's Functions for computing electric currents in nanoscale systems, we present a comparison of this formalism with that of CEID with open boundaries. When there is strong coupling between electrons and nuclei, the moment expansion does not converge. We thus conclude with a reworking of the CEID formalism that converges systematically and in a stable manner.

Dynamics of charge-displacement channeling in intense laser-plasma interactions

The dynamics of transient electric fields generated by the interaction of high intensity laser pulses with underdense plasmas has been studied experimentally with the proton projection imaging technique. The formation of a charged channel, the propagation of its front edge and the late electric field evolution have been characterized with high temporal and spatial resolution. Particle-in-cell simulations and an electrostatic, ponderomotive model reproduce the experimental features and trace them back to the ponderomotive expulsion of electrons and the subsequent ion acceleration.

Evolutionary dynamics of the spatial Prisoner's Dilemma with self-inhibition

In this paper we study the influence of interventions on self-interactions in a spatial Prisoner's Dilemma on a two-dimensional grid with periodic boundary conditions and synchronous updating of the dynamics. We investigate two different types of self-interaction modifications. The first type (FSIP) is deterministic, effecting each self-interaction of a player by a constant factor, whereas the second type (PSIP) performs a probabilistic interventions. Both types of interventions lead to a reduction of the payoff of the players and, hence, represent inhibiting effects. We find that a constant but moderate reduction of self-interactions has a very beneficial effect on the evolution of cooperators in the population, whereas probabilistic interventions on self-interactions are in general counter productive for the coexistence of the two different strategies. (C) 2011 Elsevier Inc. All rights reserved.

Energy levels, wavefunction compositions and electric dipole transitions in neutral Ca

A configuration-interaction approach, based on the use of B-spline basis sets combined with a model potential including monoelectronic and dielectronic core polarization effects, is employed to calculate term energies and wavefunctions for neutral Ca. Results are reported for singlet and triplet bound states, and some quasi-bound states above the lowest ionization limit, with angular momentum up to L = 4. Comparison with experiment and with other theoretical results shows that this method yields the most accurate energy values for neutral Ca obtained to date. Wavefunction compositions, necessary for labelling the levels, and the effects of semi-empirical polarization potentials on the wavefunctions are discussed, as are some recent identifications of doubly-excited states. It is shown that taking into account dielectronic core polarization changes the energies of the lowest terms in Ca significantly, in general by a few hundred cm(-1), the effect decreasing rapidly for the higher bound states. For Rydberg states with n approximate to 7 the accuracy of the results is often better than a few cm(-1). For series members (or perturbers) with a pronounced 3d character the error can reach 150 cm(-1). The wavefunctions are used to calculate oscillator strengths and lifetimes for a number of terms and these are compared with existing measurements. The agreement is good but points to a need for improved measurements.

Comparing poverty and deprivation dynamics:Issues of reliability and validity

In this paper we seek to establish if earlier findings relating to the relationship between income poverty persistence and deprivation persistence could be due to a failure to take measurement error into account. To address this question, we apply a model of dynamics incorporating structural and error components. Our analysis shows a general similarity between latent poverty and deprivation dynamics. In both cases we substantially over-estimate the probability of exiting from poverty or deprivation. We observe a striking similarity across dimensions for both observed and latent outcomes. In both cases levels of poverty and deprivation persistence are higher for the latent case. However, there is no evidence that earlier results relating to the differences in the determinants of poverty and deprivation persistence are a consequence of differential patterns of reliability. Taking measurement error into account seems more likely to accentuate rather than diminish the contrasts highlighted by earlier research. Since longitudinal differences relating to poverty and deprivation cannot be accounted for by measurement error, it seems that we must accept that we are confronted with issues relating to validity rather than reliability. Even where we measure these dimensions over reasonable periods of time and allow for measurement error, they continue to tap relatively distinct phenomenon. Thus, if measures of persistent poverty are to constitute an important component of EU social indicators, a strong case can be made for including parallel measures of deprivation persistence and continuing to explore the relationship between them. © Springer Science+Business Media, Inc. 2006.

Dynamics of relativistic transparency and optical shuttering in expanding overdense plasmas

Overdense plasmas are usually opaque to laser light. However, when the light is of sufficient intensity to drive electrons in the plasma to near light speeds, the plasma becomes transparent. This process—known as relativistic transparency—takes just a tenth of a picosecond. Yet all studies of relativistic transparency so far have been restricted to measurements collected over timescales much longer than this, limiting our understanding of the dynamics of this process. Here we present time-resolved electric field measurements (with a temporal resolution of ~ 50 fs) of the light, initially reflected from, and subsequently transmitted through, an expanding overdense plasma. Our result provides insight into the dynamics of the transparent-overdense regime of relativistic plasmas, which should be useful in the development of laser-driven particle accelerators, X-ray sources and techniques for controlling the shape and contrast of intense laser pulses.

Dynamic oscillation of translation and stress granule formation mark the cellular response to virus infection

Virus infection-induced global protein synthesis suppression is linked to assembly of stress granules (SGs), cytosolic aggregates of stalled translation preinitiation complexes. To study long-term stress responses, we developed an imaging approach for extended observation and analysis of SG dynamics during persistent hepatitis C virus (HCV) infection. In combination with type 1 interferon, HCV infection induces highly dynamic assembly/disassembly of cytoplasmic SGs, concomitant with phases of active and stalled translation, delayed cell division, and prolonged cell survival. Double-stranded RNA (dsRNA), independent of viral replication, is sufficient to trigger these oscillations. Translation initiation factor eIF2a phosphorylation by protein kinase R mediates SG formation and translation arrest. This is antagonized by the upregulation of GADD34, the regulatory subunit of protein phosphatase 1 dephosphorylating eIF2a. Stress response oscillation is a general mechanism to prevent long-lasting translation repression and a conserved host cell reaction to multiple RNA viruses, which HCV may exploit to establish persistence.

A multiconfigurational time-dependent Hartree-Fock method for excited electronic states. I. General formalism and application to open-shell states

The solution of the time-dependent Schrodinger equation for systems of interacting electrons is generally a prohibitive task, for which approximate methods are necessary. Popular approaches, such as the time-dependent Hartree-Fock (TDHF) approximation and time-dependent density functional theory (TDDFT), are essentially single-configurational schemes. TDHF is by construction incapable of fully accounting for the excited character of the electronic states involved in many physical processes of interest; TDDFT, although exact in principle, is limited by the currently available exchange-correlation functionals. On the other hand, multiconfigurational methods, such as the multiconfigurational time-dependent Hartree-Fock (MCTDHF) approach, provide an accurate description of the excited states and can be systematically improved. However, the computational cost becomes prohibitive as the number of degrees of freedom increases, and thus, at present, the MCTDHF method is only practical for few-electron systems. In this work, we propose an alternative approach which effectively establishes a compromise between efficiency and accuracy, by retaining the smallest possible number of configurations that catches the essential features of the electronic wavefunction. Based on a time-dependent variational principle, we derive the MCTDHF working equation for a multiconfigurational expansion with fixed coefficients and specialise to the case of general open-shell states, which are relevant for many physical processes of interest. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3600397]